(rac)-3-(4-chlorophenyl)-5,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide

ID: ALA3427770

Chembl Id: CHEMBL3427770

PubChem CID: 118738026

Max Phase: Preclinical

Molecular Formula: C16H18ClN3O

Molecular Weight: 303.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)Cc2c(-c3ccc(Cl)cc3)n[nH]c2C(C(N)=O)C1

Standard InChI:  InChI=1S/C16H18ClN3O/c1-16(2)7-11-13(9-3-5-10(17)6-4-9)19-20-14(11)12(8-16)15(18)21/h3-6,12H,7-8H2,1-2H3,(H2,18,21)(H,19,20)

Standard InChI Key:  OKGNIDXKEISJOD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3427770

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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: 303.79

Molecular Weight (Monoisotopic): 303.1138

AlogP: 3.27

#Rotatable Bonds: 2

Polar Surface Area: 71.77

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.46

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: -0.60

References

1. Therrien E, Larouche G, Nguyen N, Rahil J, Lemieux AM, Li Z, Fournel M, Yan TP, Landry AJ, Lefebvre S, Wang JJ, MacBeth K, Heise C, Nguyen A, Besterman JM, Déziel R, Wahhab A..  (2015)  Discovery of bicyclic pyrazoles as class III histone deacetylase SIRT1 and SIRT2 inhibitors.,  25  (12): [PMID:25971769] [10.1016/j.bmcl.2015.04.068]

Source

Source(1):

• Scientific Literature