ID: ALA5289409

Max Phase: Preclinical

Molecular Formula: C25H20N8O4

Molecular Weight: 496.49

Representations

Canonical SMILES:  Nc1nc2[nH]c(-c3[nH]c4ccccc4c3C[C@@H]3NC(=O)/C(=C/c4ccc(O)cc4)NC3=O)nc2c(=O)[nH]1

Standard InChI:  InChI=1S/C25H20N8O4/c26-25-32-21-19(24(37)33-25)30-20(31-21)18-14(13-3-1-2-4-15(13)27-18)10-17-23(36)28-16(22(35)29-17)9-11-5-7-12(34)8-6-11/h1-9,17,27,34H,10H2,(H,28,36)(H,29,35)(H4,26,30,31,32,33,37)/b16-9-/t17-/m0/s1

Standard InChI Key:  SEIZGUSUOVYBJS-STKCSNAVSA-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: 496.49

Molecular Weight (Monoisotopic): 496.1608

AlogP: 1.28

#Rotatable Bonds: 4

Polar Surface Area: 194.67

Molecular Species: NEUTRAL

HBA: 7

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.36

CX Basic pKa:

CX LogP: 0.76

CX LogD: 0.72

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.18

Np Likeness Score: 0.42

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