ID: ALA5277104

Max Phase: Preclinical

Molecular Formula: C25H20N8O3

Molecular Weight: 480.49

Representations

Canonical SMILES:  Nc1nc2[nH]c(-c3[nH]c4ccccc4c3C[C@@H]3NC(=O)/C(=C/c4ccccc4)NC3=O)nc2c(=O)[nH]1

Standard InChI:  InChI=1S/C25H20N8O3/c26-25-32-21-19(24(36)33-25)30-20(31-21)18-14(13-8-4-5-9-15(13)27-18)11-17-23(35)28-16(22(34)29-17)10-12-6-2-1-3-7-12/h1-10,17,27H,11H2,(H,28,35)(H,29,34)(H4,26,30,31,32,33,36)/b16-10-/t17-/m0/s1

Standard InChI Key:  VJEPESQPFPPYAJ-RNIVLKNTSA-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: 480.49

Molecular Weight (Monoisotopic): 480.1658

AlogP: 1.57

#Rotatable Bonds: 4

Polar Surface Area: 174.44

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.42

CX Basic pKa:

CX LogP: 1.07

CX LogD: 1.03

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: 0.28

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