ID: ALA4648845

Max Phase: Preclinical

Molecular Formula: C30H39N3

Molecular Weight: 441.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)CCCNc1c2c(nc3ccccc13)/C(=C/c1ccc(C(C)(C)C)cc1)CC2

Standard InChI:  InChI=1S/C30H39N3/c1-6-33(7-2)20-10-19-31-29-25-11-8-9-12-27(25)32-28-23(15-18-26(28)29)21-22-13-16-24(17-14-22)30(3,4)5/h8-9,11-14,16-17,21H,6-7,10,15,18-20H2,1-5H3,(H,31,32)/b23-21+

Standard InChI Key:  ARTWGJNRVSJKIU-XTQSDGFTSA-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: 441.66

Molecular Weight (Monoisotopic): 441.3144

AlogP: 7.16

#Rotatable Bonds: 8

Polar Surface Area: 28.16

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.94

CX LogP: 7.02

CX LogD: 3.96

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.99

References

1. Wang CX, Zhang ZL, Yin QK, Tu JL, Wang JE, Xu YH, Rao Y, Ou TM, Huang SL, Li D, Wang HG, Li QJ, Tan JH, Chen SB, Huang ZS..  (2020)  Design, Synthesis, and Evaluation of New Quinazolinone Derivatives that Inhibit Bloom Syndrome Protein (BLM) Helicase, Trigger DNA Damage at the Telomere Region, and Synergize with PARP Inhibitors.,  63  (17): [PMID:32697083] [10.1021/acs.jmedchem.0c00917]

Source

Source(1):

• Scientific Literature