ID: ALA1947252

Max Phase: Preclinical

Molecular Formula: C19H19N5O4

Molecular Weight: 381.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc3c([nH]2)C(=O)NCC/C3=C2/NC(N)=NC2=O)cc1OC

Standard InChI:  InChI=1S/C19H19N5O4/c1-27-13-4-3-9(7-14(13)28-2)12-8-11-10(15-18(26)24-19(20)23-15)5-6-21-17(25)16(11)22-12/h3-4,7-8,22H,5-6H2,1-2H3,(H,21,25)(H3,20,23,24,26)/b15-10-

Standard InChI Key:  FWOPNZXELLFNIM-GDNBJRDFSA-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: 381.39

Molecular Weight (Monoisotopic): 381.1437

AlogP: 0.99

#Rotatable Bonds: 3

Polar Surface Area: 130.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.85

CX Basic pKa: 4.28

CX LogP: -0.44

CX LogD: -0.44

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: 0.58

References

1. Saleem RS, Lansdell TA, Tepe JJ..  (2012)  Synthesis and evaluation of debromohymenialdisine-derived Chk2 inhibitors.,  20  (4): [PMID:22285028] [10.1016/j.bmc.2011.12.054]

2. Akunuri R, Vadakattu M, Bujji S, Veerareddy V, Madhavi YV, Nanduri S..  (2021)  Fused-azepinones: Emerging scaffolds of medicinal importance.,  220  [PMID:33901899] [10.1016/j.ejmech.2021.113445]

Source

Source(1):

• Scientific Literature