ID: ALA562034

Max Phase: Preclinical

Molecular Formula: C24H23NO3

Molecular Weight: 373.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](C(=O)NCCc1ccc(O)cc1)c1cccc(C(=O)c2ccccc2)c1

Standard InChI:  InChI=1S/C24H23NO3/c1-17(24(28)25-15-14-18-10-12-22(26)13-11-18)20-8-5-9-21(16-20)23(27)19-6-3-2-4-7-19/h2-13,16-17,26H,14-15H2,1H3,(H,25,28)/t17-/m0/s1

Standard InChI Key:  COWWJJYAVDPTMJ-KRWDZBQOSA-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: 373.45

Molecular Weight (Monoisotopic): 373.1678

AlogP: 4.09

#Rotatable Bonds: 7

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -0.36

References

1. Mahindroo N, Connelly MC, Punchihewa C, Kimura H, Smeltzer MP, Wu S, Fujii N..  (2009)  Structure-activity relationships and cancer-cell selective toxicity of novel inhibitors of glioma-associated oncogene homologue 1 (Gli1) mediated transcription.,  52  (14): [PMID:19545120] [10.1021/jm900106f]

Source

Source(1):

• Scientific Literature