(R)-2,6-dichloro-N-(2-(3-fluorophenyl)-2-(2-methyl-1H-benzo[d]imidazol-5-yl)ethyl)-4-(3-(hydroxymethyl)-1H-1,2,4-triazol-1-yl)benzamide

ID: ALA3774998

Chembl Id: CHEMBL3774998

PubChem CID: 127032674

Max Phase: Preclinical

Molecular Formula: C26H21Cl2FN6O2

Molecular Weight: 539.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2cc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(CO)n4)cc3Cl)c3cccc(F)c3)ccc2[nH]1

Standard InChI:  InChI=1S/C26H21Cl2FN6O2/c1-14-32-22-6-5-16(8-23(22)33-14)19(15-3-2-4-17(29)7-15)11-30-26(37)25-20(27)9-18(10-21(25)28)35-13-31-24(12-36)34-35/h2-10,13,19,36H,11-12H2,1H3,(H,30,37)(H,32,33)/t19-/m0/s1

Standard InChI Key:  YATSHHNNFWNWDU-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3774998

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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: 539.40

Molecular Weight (Monoisotopic): 538.1087

AlogP: 4.95

#Rotatable Bonds: 7

Polar Surface Area: 108.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.36

CX Basic pKa: 6.28

CX LogP: 4.37

CX LogD: 4.34

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.51

References

1. Zhang T, Liu Y, Yang X, Martin GE, Yao H, Shang J, Bugianesi RM, Ellsworth KP, Sonatore LM, Nizner P, Sherer EC, Hill SE, Knemeyer IW, Geissler WM, Dandliker PJ, Helmy R, Wood HB..  (2016)  Definitive Metabolite Identification Coupled with Automated Ligand Identification System (ALIS) Technology: A Novel Approach to Uncover Structure-Activity Relationships and Guide Drug Design in a Factor IXa Inhibitor Program.,  59  (5): [PMID:26871940] [10.1021/acs.jmedchem.5b01293]

Source

Source(1):

• Scientific Literature