ID: ALA4633484

Max Phase: Preclinical

Molecular Formula: C23H19N9O3

Molecular Weight: 469.47

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1ccc(Nc2nc3nonc3nc2N/N=C/c2c[nH]nc2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C23H19N9O3/c1-2-34-23(33)15-8-10-17(11-9-15)26-19-20(28-22-21(27-19)31-35-32-22)30-25-13-16-12-24-29-18(16)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,24,29)(H,26,27,31)(H,28,30,32)/b25-13+

Standard InChI Key:  TVKFPTGOELWLAI-DHRITJCHSA-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: 469.47

Molecular Weight (Monoisotopic): 469.1611

AlogP: 3.77

#Rotatable Bonds: 8

Polar Surface Area: 156.10

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.75

CX Basic pKa: 2.35

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.17

Np Likeness Score: -1.58

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