5-((2S)-2-(2-(3-chloro-2-fluorophenyl)-1-hydroxy-4-methyl-1H-imidazole-5-carboxamido)-3-(4-(cyclohexanecarboxamido)phenyl)propanamido)-1H-indole-2-carboxylic acid

ID: ALA4875072

PubChem CID: 164628171

Max Phase: Preclinical

Molecular Formula: C36H34ClFN6O6

Molecular Weight: 701.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CCCCC2)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1

Standard InChI:  InChI=1S/C36H34ClFN6O6/c1-19-31(44(50)32(39-19)25-8-5-9-26(37)30(25)38)35(47)43-28(34(46)41-24-14-15-27-22(17-24)18-29(42-27)36(48)49)16-20-10-12-23(13-11-20)40-33(45)21-6-3-2-4-7-21/h5,8-15,17-18,21,28,42,50H,2-4,6-7,16H2,1H3,(H,40,45)(H,41,46)(H,43,47)(H,48,49)/t28-/m0/s1

Standard InChI Key:  LMFGGWNSPGSHKJ-NDEPHWFRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875072

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 701.15

Molecular Weight (Monoisotopic): 700.2212

AlogP: 6.57

#Rotatable Bonds: 10

Polar Surface Area: 178.44

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 3.60

CX Basic pKa: 2.35

CX LogP: 5.06

CX LogD: 1.89

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.09

Np Likeness Score: -1.16

References

1. Lei Y, Zhang B, Zhang Y, Dai X, Duan Y, Mao Q, Gao J, Yang Y, Bao Z, Fu X, Ping K, Yan C, Mou Y, Wang S..  (2021)  Design, synthesis and biological evaluation of novel FXIa inhibitors with 2-phenyl-1H-imidazole-5-carboxamide moiety as P1 fragment.,  220  [PMID:33894565] [10.1016/j.ejmech.2021.113437]

Source

Source(1):

• Scientific Literature