rac-N-(1-(2-(Dimethylamino)ethylamino)-1-oxo-3-(3'-(trifluoromethyl)biphenyl-4-yl)propan-2-yl)-4-methoxy-3-(methoxymethyl)benzamide

ID: ALA3358257

Chembl Id: CHEMBL3358257

PubChem CID: 118722744

Max Phase: Preclinical

Molecular Formula: C30H34F3N3O4

Molecular Weight: 557.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCc1cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)ccc1OC

Standard InChI:  InChI=1S/C30H34F3N3O4/c1-36(2)15-14-34-29(38)26(35-28(37)23-12-13-27(40-4)24(17-23)19-39-3)16-20-8-10-21(11-9-20)22-6-5-7-25(18-22)30(31,32)33/h5-13,17-18,26H,14-16,19H2,1-4H3,(H,34,38)(H,35,37)

Standard InChI Key:  CWJYPWMOERGZPQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3358257

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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: 557.61

Molecular Weight (Monoisotopic): 557.2501

AlogP: 4.55

#Rotatable Bonds: 12

Polar Surface Area: 79.90

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 4.43

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -0.99

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