N-(5-(1-(2,6-Dichlorobenzyl)-1H-benzo[d]imidazol-6-yl)-1H-pyrazol-3-yl)-4-(4-ethylpiperazin-1-yl)benzamide

ID: ALA5275013

Chembl Id: CHEMBL5275013

Max Phase: Preclinical

Molecular Formula: C30H29Cl2N7O

Molecular Weight: 574.52

Names and Identifiers

Canonical SMILES:  CCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6c(Cl)cccc6Cl)c5c4)[nH]n3)cc2)CC1

Standard InChI:  InChI=1S/C30H29Cl2N7O/c1-2-37-12-14-38(15-13-37)22-9-6-20(7-10-22)30(40)34-29-17-27(35-36-29)21-8-11-26-28(16-21)39(19-33-26)18-23-24(31)4-3-5-25(23)32/h3-11,16-17,19H,2,12-15,18H2,1H3,(H2,34,35,36,40)

Standard InChI Key:  QBMNLYZYYDMBLG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275013

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 574.52

Molecular Weight (Monoisotopic): 573.1811

AlogP: 6.18

#Rotatable Bonds: 7

Polar Surface Area: 82.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.86

CX Basic pKa: 8.01

CX LogP: 6.29

CX LogD: 5.58

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -1.85

References

1. Wang Z, Cai J, Ren J, Chen Y, Wu Y, Cheng J, Jia K, Huang F, Cheng Z, Sheng T, Song S, Heng H, Zhu Y, Tang W, Li H, Lu T, Chen Y, Lu S..  (2021)  Discovery of a Potent FLT3 Inhibitor (LT-850-166) with the Capacity of Overcoming a Variety of FLT3 Mutations.,  64  (19.0): [PMID:34550682] [10.1021/acs.jmedchem.1c01196]

Source

Source(1):

• Scientific Literature