ID: ALA551292

Max Phase: Preclinical

Molecular Formula: C32H31NO4

Molecular Weight: 493.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](C(=O)N(CCc1ccc(O)cc1)CCc1ccc(O)cc1)c1cccc(C(=O)c2ccccc2)c1

Standard InChI:  InChI=1S/C32H31NO4/c1-23(27-8-5-9-28(22-27)31(36)26-6-3-2-4-7-26)32(37)33(20-18-24-10-14-29(34)15-11-24)21-19-25-12-16-30(35)17-13-25/h2-17,22-23,34-35H,18-21H2,1H3/t23-/m0/s1

Standard InChI Key:  RDCGSVKRGOJGBT-QHCPKHFHSA-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: 493.60

Molecular Weight (Monoisotopic): 493.2253

AlogP: 5.75

#Rotatable Bonds: 10

Polar Surface Area: 77.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.20

CX Basic pKa:

CX LogP: 6.67

CX LogD: 6.67

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -0.29

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