ID: ALA2407290

Max Phase: Preclinical

Molecular Formula: C32H44O3

Molecular Weight: 476.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3cccc(OCc4ccccc4)c3)CCC[C@]12C

Standard InChI:  InChI=1S/C32H44O3/c1-23(2)11-8-12-24(3)28-18-19-29-30(17-10-20-32(28,29)4)35-31(33)26-15-9-16-27(21-26)34-22-25-13-6-5-7-14-25/h5-7,9,13-16,21,23-24,28-30H,8,10-12,17-20,22H2,1-4H3/t24-,28-,29+,30+,32-/m1/s1

Standard InChI Key:  LSTNHGUHUPLSRQ-CYDKRORXSA-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: 476.70

Molecular Weight (Monoisotopic): 476.3290

AlogP: 8.47

#Rotatable Bonds: 10

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.36

CX LogD: 9.36

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: 0.89

References

1. DeBerardinis AM, Banerjee U, Hadden MK..  (2013)  Identification of vitamin d3-based hedgehog pathway inhibitors that incorporate an aromatic a-ring isostere.,  4  (7): [PMID:24900716] [10.1021/ml400014t]

Source

Source(1):

• Scientific Literature