N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1H-indazole-3-carboxamide

ID: ALA3793843

Chembl Id: CHEMBL3793843

PubChem CID: 127028832

Max Phase: Preclinical

Molecular Formula: C25H23N5O2

Molecular Weight: 425.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)c1n[nH]c2ccccc12

Standard InChI:  InChI=1S/C25H23N5O2/c31-24(23-21-8-4-5-9-22(21)27-28-23)26-19-12-10-18(11-13-19)25(32)30-16-14-29(15-17-30)20-6-2-1-3-7-20/h1-13H,14-17H2,(H,26,31)(H,27,28)

Standard InChI Key:  CICCXFAQQKDZBU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793843

   ---

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: 425.49

Molecular Weight (Monoisotopic): 425.1852

AlogP: 3.78

#Rotatable Bonds: 4

Polar Surface Area: 81.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.83

CX Basic pKa: 3.42

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.83

References

1. Nakano H, Hasegawa T, Imamura R, Saito N, Kojima H, Okabe T, Nagano T..  (2016)  Development of a potent and selective FLT3 kinase inhibitor by systematic expansion of a non-selective fragment-screening hit.,  26  (9): [PMID:26995531] [10.1016/j.bmcl.2016.03.006]

Source

Source(1):

• Scientific Literature