ID: ALA561023

Max Phase: Preclinical

Molecular Formula: C27H29NO3

Molecular Weight: 415.53

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H29NO3/c1-3-17-28(18-16-21-12-14-25(29)15-13-21)27(31)20(2)23-10-7-11-24(19-23)26(30)22-8-5-4-6-9-22/h4-15,19-20,29H,3,16-18H2,1-2H3/t20-/m0/s1

Standard InChI Key:  MGHIXPKFVULGHX-FQEVSTJZSA-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: 415.53

Molecular Weight (Monoisotopic): 415.2147

AlogP: 5.21

#Rotatable Bonds: 9

Polar Surface Area: 57.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -0.52

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