(Z)-4-(2-(Benzylamino)-4-oxo-1H-imidazol-5(4H)-ylidene)-2-phenyl-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one

ID: ALA1947253

Chembl Id: CHEMBL1947253

PubChem CID: 136042309

Max Phase: Preclinical

Molecular Formula: C24H21N5O2

Molecular Weight: 411.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1N=C(NCc2ccccc2)N/C1=C1/CCNC(=O)c2[nH]c(-c3ccccc3)cc21

Standard InChI:  InChI=1S/C24H21N5O2/c30-22-21-18(13-19(27-21)16-9-5-2-6-10-16)17(11-12-25-22)20-23(31)29-24(28-20)26-14-15-7-3-1-4-8-15/h1-10,13,27H,11-12,14H2,(H,25,30)(H2,26,28,29,31)/b20-17-

Standard InChI Key:  GXWAXAUREDULKW-JZJYNLBNSA-N

Alternative Forms

1. Parent:

   

   ALA1947253

   ---

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

Calculated Properties

Molecular Weight: 411.47

Molecular Weight (Monoisotopic): 411.1695

AlogP: 2.80

#Rotatable Bonds: 3

Polar Surface Area: 98.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.82

CX Basic pKa: 4.76

CX LogP: 1.88

CX LogD: 1.87

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: 0.13

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