ID: ALA3417409

Max Phase: Preclinical

Molecular Formula: C28H25N5O2

Molecular Weight: 463.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=NN(c2cc(O)cc(-c3ccc(N(C)C)cc3)c2)C(=O)/C1=N\Nc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C28H25N5O2/c1-18-27(30-29-23-11-8-19-6-4-5-7-21(19)14-23)28(35)33(31-18)25-15-22(16-26(34)17-25)20-9-12-24(13-10-20)32(2)3/h4-17,29,34H,1-3H3/b30-27-

Standard InChI Key:  YFCNCOHMVWGODQ-IKPAITLHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 463.54

Molecular Weight (Monoisotopic): 463.2008

AlogP: 5.47

#Rotatable Bonds: 5

Polar Surface Area: 80.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.67

CX Basic pKa: 4.74

CX LogP: 6.33

CX LogD: 5.66

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.00

References

1. Stornaiuolo M, La Regina G, Passacantilli S, Grassia G, Coluccia A, La Pietra V, Giustiniano M, Cassese H, Di Maro S, Brancaccio D, Taliani S, Ialenti A, Silvestri R, Martini C, Novellino E, Marinelli L..  (2015)  Structure-based lead optimization and biological evaluation of BAX direct activators as novel potential anticancer agents.,  58  (5): [PMID:25668341] [10.1021/jm501123r]

Source

Source(1):

• Scientific Literature