3-(6-(2-chlorophenylamino)-1H-indazol-3-yl)-5-(4-(dimethylamino)butanamido)benzoic acid

ID: ALA1092764

PubChem CID: 9549178

Max Phase: Preclinical

Molecular Formula: C26H26ClN5O3

Molecular Weight: 491.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCC(=O)Nc1cc(C(=O)O)cc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1

Standard InChI:  InChI=1S/C26H26ClN5O3/c1-32(2)11-5-8-24(33)29-19-13-16(12-17(14-19)26(34)35)25-20-10-9-18(15-23(20)30-31-25)28-22-7-4-3-6-21(22)27/h3-4,6-7,9-10,12-15,28H,5,8,11H2,1-2H3,(H,29,33)(H,30,31)(H,34,35)

Standard InChI Key:  QHYSKDAWIUFROA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1092764

   3-{6-[(2-Chlorophenyl)amino]-1H-indazol-3-YL}-5-{[4-(dimethylamino)butanoyl]amino}benzoic acid

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: 491.98

Molecular Weight (Monoisotopic): 491.1724

AlogP: 5.61

#Rotatable Bonds: 9

Polar Surface Area: 110.35

Molecular Species: ZWITTERION

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.80

CX Basic pKa: 9.65

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -1.57

References

1. Siddiqui MA, Reddy PA..  (2010)  Small molecule JNK (c-Jun N-terminal kinase) inhibitors.,  53  (8): [PMID:20146479] [10.1021/jm9003279]

Source

Source(1):

• Scientific Literature