ID: ALA4637348

Max Phase: Preclinical

Molecular Formula: C24H19N7O4

Molecular Weight: 469.46

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)c1C

Standard InChI:  InChI=1S/C24H19N7O4/c1-13-5-3-8-18(14(13)2)26-20-21(28-23-22(27-20)30-35-31-23)29-25-12-17-9-10-19(34-17)15-6-4-7-16(11-15)24(32)33/h3-12H,1-2H3,(H,32,33)(H,26,27,30)(H,28,29,31)/b25-12+

Standard InChI Key:  ONXLPQBYPUBYEJ-BRJLIKDPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 469.46

Molecular Weight (Monoisotopic): 469.1499

AlogP: 4.78

#Rotatable Bonds: 7

Polar Surface Area: 151.56

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.96

CX Basic pKa: 2.41

CX LogP: 5.16

CX LogD: 2.12

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: -1.44

References

1. Peery R, Kyei-Baffour K, Dong Z, Liu J, de Andrade Horn P, Dai M, Liu JY, Zhang JT..  (2020)  Synthesis and Identification of a Novel Lead Targeting Survivin Dimerization for Proteasome-Dependent Degradation.,  63  (13): [PMID:32421328] [10.1021/acs.jmedchem.0c00475]

Source

Source(1):

• Scientific Literature