ID: ALA560356

Max Phase: Preclinical

Molecular Formula: C23H23NO4

Molecular Weight: 377.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](C(=O)NCCc1ccc(O)c(O)c1)c1cccc(Oc2ccccc2)c1

Standard InChI:  InChI=1S/C23H23NO4/c1-16(23(27)24-13-12-17-10-11-21(25)22(26)14-17)18-6-5-9-20(15-18)28-19-7-3-2-4-8-19/h2-11,14-16,25-26H,12-13H2,1H3,(H,24,27)/t16-/m0/s1

Standard InChI Key:  CECXAXJMMNBDRN-INIZCTEOSA-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: 377.44

Molecular Weight (Monoisotopic): 377.1627

AlogP: 4.35

#Rotatable Bonds: 7

Polar Surface Area: 78.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.29

CX Basic pKa:

CX LogP: 4.48

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.53

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