ID: ALA1944822

Max Phase: Preclinical

Molecular Formula: C20H21N5O2

Molecular Weight: 363.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1

Standard InChI:  InChI=1S/C20H21N5O2/c1-2-9-22-20-24-16(19(27)25-20)13-8-10-21-18(26)17-14(13)11-15(23-17)12-6-4-3-5-7-12/h3-7,11,23H,2,8-10H2,1H3,(H,21,26)(H2,22,24,25,27)/b16-13-

Standard InChI Key:  NLOBUAIGXIPFAV-SSZFMOIBSA-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: 363.42

Molecular Weight (Monoisotopic): 363.1695

AlogP: 2.01

#Rotatable Bonds: 3

Polar Surface Area: 98.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.82

CX Basic pKa: 4.92

CX LogP: 1.03

CX LogD: 1.03

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: 0.22

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