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

ID: ALA1944823

Chembl Id: CHEMBL1944823

PubChem CID: 136042314

Max Phase: Preclinical

Molecular Formula: C18H17N5O2

Molecular Weight: 335.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1

Standard InChI:  InChI=1S/C18H17N5O2/c1-19-18-22-14(17(25)23-18)11-7-8-20-16(24)15-12(11)9-13(21-15)10-5-3-2-4-6-10/h2-6,9,21H,7-8H2,1H3,(H,20,24)(H2,19,22,23,25)/b14-11-

Standard InChI Key:  MDENCTREVLUWAN-KAMYIIQDSA-N

Alternative Forms

1. Parent:

   

   ALA1944823

   ---

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: 335.37

Molecular Weight (Monoisotopic): 335.1382

AlogP: 1.23

#Rotatable Bonds: 1

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: 13.83

CX Basic pKa: 4.83

CX LogP: 0.15

CX LogD: 0.15

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: 0.49

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