ID: ALA2022994

Max Phase: Preclinical

Molecular Formula: C24H25NO2

Molecular Weight: 359.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)c1

Standard InChI:  InChI=1S/C24H25NO2/c1-18-9-8-14-21(17-18)24(16-15-22(25)23(26)27,19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,17,22H,15-16,25H2,1H3,(H,26,27)

Standard InChI Key:  JXIGVUPYYZGRRZ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 359.47

Molecular Weight (Monoisotopic): 359.1885

AlogP: 4.52

#Rotatable Bonds: 7

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.56

CX Basic pKa: 9.52

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: 0.00

References

1. Wang F, Good JA, Rath O, Kaan HY, Sutcliffe OB, Mackay SP, Kozielski F..  (2012)  Triphenylbutanamines: kinesin spindle protein inhibitors with in vivo antitumor activity.,  55  (4): [PMID:22248262] [10.1021/jm201195m]

2. Good JA, Wang F, Rath O, Kaan HY, Talapatra SK, Podgórski D, MacKay SP, Kozielski F..  (2013)  Optimized S-trityl-L-cysteine-based inhibitors of kinesin spindle protein with potent in vivo antitumor activity in lung cancer xenograft models.,  56  (5): [PMID:23394180] [10.1021/jm3014597]

Source

Source(1):

• Scientific Literature