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

ID: ALA1947250

Chembl Id: CHEMBL1947250

PubChem CID: 136042307

Max Phase: Preclinical

Molecular Formula: C17H15N5O2

Molecular Weight: 321.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1

Standard InChI:  InChI=1S/C17H15N5O2/c18-17-21-13(16(24)22-17)10-6-7-19-15(23)14-11(10)8-12(20-14)9-4-2-1-3-5-9/h1-5,8,20H,6-7H2,(H,19,23)(H3,18,21,22,24)/b13-10-

Standard InChI Key:  DYVWXTNYDWBPMQ-RAXLEYEMSA-N

Alternative Forms

1. Parent:

   

   ALA1947250

   ---

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: 321.34

Molecular Weight (Monoisotopic): 321.1226

AlogP: 0.97

#Rotatable Bonds: 1

Polar Surface Area: 112.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.84

CX Basic pKa: 4.64

CX LogP: -0.13

CX LogD: -0.13

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: 0.55

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