ID: ALA5280804

Max Phase: Preclinical

Molecular Formula: C27H23N9O3

Molecular Weight: 521.54

Representations

Canonical SMILES:  Nc1nc2[nH]c(-c3[nH]c4ccccc4c3C[C@@H]3NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC3=O)nc2c(=O)[nH]1

Standard InChI:  InChI=1S/C27H23N9O3/c28-27-35-23-21(26(39)36-27)33-22(34-23)20-15(14-6-2-4-8-17(14)30-20)10-19-25(38)31-18(24(37)32-19)9-12-11-29-16-7-3-1-5-13(12)16/h1-8,11,18-19,29-30H,9-10H2,(H,31,38)(H,32,37)(H4,28,33,34,35,36,39)/t18-,19-/m0/s1

Standard InChI Key:  LZRIBWCIJMSZPU-OALUTQOASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 521.54

Molecular Weight (Monoisotopic): 521.1924

AlogP: 1.63

#Rotatable Bonds: 5

Polar Surface Area: 190.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.41

CX Basic pKa:

CX LogP: 1.26

CX LogD: 1.23

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.18

Np Likeness Score: 0.35

References

1. Liu J, Yang Y, Xie X, Li SM..  (2023)  A Streptomyces Cytochrome P450 Enzyme Catalyzes Regiospecific C2-Guaninylation for the Synthesis of Diverse Guanitrypmycin Analogs.,  86  (1.0): [PMID:36599087] [10.1021/acs.jnatprod.2c00787]

Source

Source(1):

• Scientific Literature