2-(Benzyloxy)-N-(1-(2-(dimethylamino)ethylamino)-3-(4-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)phenyl)-1-oxopropan-2-yl)benzamide

ID: ALA3358253

Chembl Id: CHEMBL3358253

PubChem CID: 118722740

Max Phase: Preclinical

Molecular Formula: C32H34F3N5O3

Molecular Weight: 593.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCNC(=O)C(Cc1ccc(-c2cc(C(F)(F)F)nn2C)cc1)NC(=O)c1ccccc1OCc1ccccc1

Standard InChI:  InChI=1S/C32H34F3N5O3/c1-39(2)18-17-36-31(42)26(19-22-13-15-24(16-14-22)27-20-29(32(33,34)35)38-40(27)3)37-30(41)25-11-7-8-12-28(25)43-21-23-9-5-4-6-10-23/h4-16,20,26H,17-19,21H2,1-3H3,(H,36,42)(H,37,41)

Standard InChI Key:  LEAFRVMELBUZIA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3358253

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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: 593.65

Molecular Weight (Monoisotopic): 593.2614

AlogP: 4.70

#Rotatable Bonds: 12

Polar Surface Area: 88.49

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 5.01

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: -1.18

References

1. Yang B, Lamb ML, Zhang T, Hennessy EJ, Grewal G, Sha L, Zambrowski M, Block MH, Dowling JE, Su N, Wu J, Deegan T, Mikule K, Wang W, Kaspera R, Chuaqui C, Chen H..  (2014)  Discovery of potent KIFC1 inhibitors using a method of integrated high-throughput synthesis and screening.,  57  (23): [PMID:25458601] [10.1021/jm501179r]

Source

Source(1):

• Scientific Literature