2-(1-(2-((((1r,4r)-4-((1H-benzo[d]imidazol-2-yl)amino)cyclohexyl)methyl)amino)-2-oxoethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-yl)acetic acid

ID: ALA5268482

Max Phase: Preclinical

Molecular Formula: C28H33N5O4

Molecular Weight: 503.60

Names and Identifiers

Canonical SMILES:  O=C(O)CC1CCC(=O)N(CC(=O)NC[C@H]2CC[C@H](Nc3nc4ccccc4[nH]3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C28H33N5O4/c34-25(17-33-24-8-4-1-5-21(24)19(15-27(36)37)11-14-26(33)35)29-16-18-9-12-20(13-10-18)30-28-31-22-6-2-3-7-23(22)32-28/h1-8,18-20H,9-17H2,(H,29,34)(H,36,37)(H2,30,31,32)/t18-,19?,20-

Standard InChI Key:  UJAJKKVATBUTAU-UQTQIZBZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5268482

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 503.60

Molecular Weight (Monoisotopic): 503.2533

AlogP: 4.04

#Rotatable Bonds: 8

Polar Surface Area: 127.42

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.08

CX Basic pKa: 6.95

CX LogP: 1.12

CX LogD: 0.60

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -0.96

References

1. 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