5-(4-Butyryl-5-methyl-pyrazol-1-yl)-2-({5-chloro-1-[2-(4-methyl-piperazin-1-yl)-2-oxoethyl]-1Hindole-3-carbonyl}-amino)-benzoicacid

ID: ALA3325897

Chembl Id: CHEMBL3325897

PubChem CID: 118711248

Max Phase: Preclinical

Molecular Formula: C31H33ClN6O5

Molecular Weight: 605.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)c(C(=O)O)c2)c1C

Standard InChI:  InChI=1S/C31H33ClN6O5/c1-4-5-28(39)24-16-33-38(19(24)2)21-7-8-26(23(15-21)31(42)43)34-30(41)25-17-37(27-9-6-20(32)14-22(25)27)18-29(40)36-12-10-35(3)11-13-36/h6-9,14-17H,4-5,10-13,18H2,1-3H3,(H,34,41)(H,42,43)

Standard InChI Key:  WGJANBNZZCUOCW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3325897

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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: 605.10

Molecular Weight (Monoisotopic): 604.2201

AlogP: 4.50

#Rotatable Bonds: 9

Polar Surface Area: 129.77

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.40

CX Basic pKa: 6.96

CX LogP: 1.57

CX LogD: 1.15

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: -1.73

References

1. Boldron C, Besse A, Bordes MF, Tissandié S, Yvon X, Gau B, Badorc A, Rousseaux T, Barré G, Meneyrol J, Zech G, Nazare M, Fossey V, Pflieger AM, Bonnet-Lignon S, Millet L, Briot C, Dol F, Hérault JP, Savi P, Lassalle G, Delesque N, Herbert JM, Bono F..  (2014)  N-[6-(4-butanoyl-5-methyl-1H-pyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-indole-3-carboxamide (SAR216471), a novel intravenous and oral, reversible, and directly acting P2Y12 antagonist.,  57  (17): [PMID:25075638] [10.1021/jm500588w]

Source

Source(1):

• Scientific Literature