ID: ALA2029122

Max Phase: Preclinical

Molecular Formula: C27H49NO

Molecular Weight: 403.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](N(C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1

Standard InChI:  InChI=1S/C27H49NO/c1-19(2)8-7-17-28(5)25-12-11-23-22-10-9-20-18-21(29-6)13-15-26(20,3)24(22)14-16-27(23,25)4/h19-25H,7-18H2,1-6H3/t20?,21-,22+,23+,24+,25+,26+,27+/m1/s1

Standard InChI Key:  SUURJOMPZAFTED-OCLFGIMWSA-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: 403.70

Molecular Weight (Monoisotopic): 403.3814

AlogP: 6.78

#Rotatable Bonds: 6

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.79

CX LogP: 6.61

CX LogD: 3.47

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: 1.28

References

1. Lu MC, Delaney NG, Counsell RE..  (1981)  Inhibition of cholesterol side-chain cleavage. 4. Synthesis of A or B ring modified azacholesterols.,  24  (9): [PMID:7288817] [10.1021/jm00141a004]

Source

Source(1):

• Scientific Literature