2-(4-(5,6-Dichloro-1H-benzo[d]imidazol-2-yl)benzamido)-5-(4-(4-fluorophenyl)piperidine-1-carbonyl)benzoic acid

ID: ALA4564225

Chembl Id: CHEMBL4564225

PubChem CID: 155559708

Max Phase: Preclinical

Molecular Formula: C33H25Cl2FN4O4

Molecular Weight: 631.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1C(=O)O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1

Standard InChI:  InChI=1S/C33H25Cl2FN4O4/c34-25-16-28-29(17-26(25)35)38-30(37-28)20-1-3-21(4-2-20)31(41)39-27-10-7-22(15-24(27)33(43)44)32(42)40-13-11-19(12-14-40)18-5-8-23(36)9-6-18/h1-10,15-17,19H,11-14H2,(H,37,38)(H,39,41)(H,43,44)

Standard InChI Key:  BJARYTLSHUFHQQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4564225

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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: 631.49

Molecular Weight (Monoisotopic): 630.1237

AlogP: 7.65

#Rotatable Bonds: 6

Polar Surface Area: 115.39

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.34

CX Basic pKa: 4.96

CX LogP: 6.22

CX LogD: 4.27

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -1.32

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data