MC-0001

MC-0001

Name
Unique ID MC-0001
Original ID Ib (Yang et al., 2023)
Common Name Trk-IN-8
Structure Representations
InchiKey JXLZJPYLDDSEQF-IEBDPFPHSA-N
Isomeric SMILES C[C@H]1Nc2nc3c(cnn3cc2F)C(=O)N[C@H]2C[C@H](C2)Oc2ncc(F)cc21
SMILES (Ring) C1=CN=CNCCCOCCCNC1
Permeability
Assay MDCK
Endpoint ER
Value 4.67
Unit
Standardized Value 4.67
Molecule Descriptors
MW (Da) 386.36 NRotB 0
HBA 7 Kier Index (Φ) 3.68
HBD 2 AR 0.22
cLogP 2.23 Fsp3 0.33
TPSA (Å2) 93.44 MRS 14
Unique ID: ID for each unique molecule in this dataset; Original ID: The name or ID in original source; Standaridized value: Logarithmic values for permeability values (unit 10-6 cm/s), original data with sign '<' or '>' were removed during data standardization
Abbreviations: MW (Da): Molecular Weight; HBA: Hydrogen bond acceptor; HBD: Hydrogen bond donor; cLogP: Calculated lipophilicity; TPSA: Topological polar surface area; NRotB: Number of rotatable bonds; Φ: Kier flexibility Index: Fsp3: fraction of sp3 carbon atoms; MRS: macrocyclic ring size; AR: Amide ratio;

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