N-{4-[(4-phenylpiperazin-1-yl)methyl]phenyl}-1H-indazole-3-carboxamide

ID: ALA3792850

Chembl Id: CHEMBL3792850

PubChem CID: 127028834

Max Phase: Preclinical

Molecular Formula: C25H25N5O

Molecular Weight: 411.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(CN2CCN(c3ccccc3)CC2)cc1)c1n[nH]c2ccccc12

Standard InChI:  InChI=1S/C25H25N5O/c31-25(24-22-8-4-5-9-23(22)27-28-24)26-20-12-10-19(11-13-20)18-29-14-16-30(17-15-29)21-6-2-1-3-7-21/h1-13H,14-18H2,(H,26,31)(H,27,28)

Standard InChI Key:  QHWYQHKGOYXAON-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3792850

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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: 411.51

Molecular Weight (Monoisotopic): 411.2059

AlogP: 4.14

#Rotatable Bonds: 5

Polar Surface Area: 64.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.84

CX Basic pKa: 7.81

CX LogP: 4.45

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.82

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]

2. Zhong Y, Qiu RZ, Sun SL, Zhao C, Fan TY, Chen M, Li NG, Shi ZH..  (2020)  Small-Molecule Fms-like Tyrosine Kinase 3 Inhibitors: An Attractive and Efficient Method for the Treatment of Acute Myeloid Leukemia.,  63  (21.0): [PMID:32659083] [10.1021/acs.jmedchem.0c00696]

Source

Source(1):

• Scientific Literature