2-(benzyloxy)-N-(1-(2-(dimethylamino)acetamido)-3-(3'-(trifluoromethyl)biphenyl-4-yl)propan-2-yl)benzamide

ID: ALA3358256

Chembl Id: CHEMBL3358256

PubChem CID: 118722743

Max Phase: Preclinical

Molecular Formula: C34H34F3N3O3

Molecular Weight: 589.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CC(=O)NCC(Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)NC(=O)c1ccccc1OCc1ccccc1

Standard InChI:  InChI=1S/C34H34F3N3O3/c1-40(2)22-32(41)38-21-29(19-24-15-17-26(18-16-24)27-11-8-12-28(20-27)34(35,36)37)39-33(42)30-13-6-7-14-31(30)43-23-25-9-4-3-5-10-25/h3-18,20,29H,19,21-23H2,1-2H3,(H,38,41)(H,39,42)

Standard InChI Key:  JNSRGEVQZRGFDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3358256

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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: 589.66

Molecular Weight (Monoisotopic): 589.2552

AlogP: 5.97

#Rotatable Bonds: 12

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.50

CX LogP: 6.13

CX LogD: 5.77

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -1.08

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