2-(4-(5,6-Dichloro-1H-benzo[d]imidazol-2-yl)-3-hydroxybenzamido)-5-(diisobutylcarbamoyl)benzoic acid

ID: ALA4517513

Chembl Id: CHEMBL4517513

PubChem CID: 155540910

Max Phase: Preclinical

Molecular Formula: C30H30Cl2N4O5

Molecular Weight: 597.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CN(CC(C)C)C(=O)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)c(O)c2)c(C(=O)O)c1

Standard InChI:  InChI=1S/C30H30Cl2N4O5/c1-15(2)13-36(14-16(3)4)29(39)18-6-8-23(20(9-18)30(40)41)35-28(38)17-5-7-19(26(37)10-17)27-33-24-11-21(31)22(32)12-25(24)34-27/h5-12,15-16,37H,13-14H2,1-4H3,(H,33,34)(H,35,38)(H,40,41)

Standard InChI Key:  MBBVHIZZNYMISS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4517513

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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: 597.50

Molecular Weight (Monoisotopic): 596.1593

AlogP: 6.95

#Rotatable Bonds: 9

Polar Surface Area: 135.62

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.34

CX Basic pKa: 4.70

CX LogP: 6.09

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: -1.09

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data