2-(1-(2-((((1r,4r)-4-((1H-benzo[d]imidazol-2-yl)amino)cyclohexyl)methyl)amino)-2-oxoethyl)-7-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-yl)acetic acid

ID: ALA5287343

Max Phase: Preclinical

Molecular Formula: C29H35N5O5

Molecular Weight: 533.63

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(CC(=O)O)CCC(=O)N2CC(=O)NC[C@H]1CC[C@H](Nc2nc3ccccc3[nH]2)CC1

Standard InChI:  InChI=1S/C29H35N5O5/c1-39-21-11-12-25-22(15-21)19(14-28(37)38)8-13-27(36)34(25)17-26(35)30-16-18-6-9-20(10-7-18)31-29-32-23-4-2-3-5-24(23)33-29/h2-5,11-12,15,18-20H,6-10,13-14,16-17H2,1H3,(H,30,35)(H,37,38)(H2,31,32,33)/t18-,19?,20-

Standard InChI Key:  SXUVGBBNFRFEFN-UQTQIZBZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287343

   ---

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: 533.63

Molecular Weight (Monoisotopic): 533.2638

AlogP: 4.04

#Rotatable Bonds: 9

Polar Surface Area: 136.65

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.92

CX Basic pKa: 6.95

CX LogP: 1.01

CX LogD: 0.43

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -0.91

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