ID: ALA1793877

Max Phase: Preclinical

Molecular Formula: C27H47NO

Molecular Weight: 401.68

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H47NO/c1-18(2)13-16-28-19(3)23-9-10-24-22-8-7-20-17-21(29-6)11-14-26(20,4)25(22)12-15-27(23,24)5/h7,18-19,21-25,28H,8-17H2,1-6H3/t19?,21-,22-,23+,24-,25-,26-,27+/m0/s1

Standard InChI Key:  XGOOAZQLCFCOSF-XWPGJHTNSA-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: 401.68

Molecular Weight (Monoisotopic): 401.3658

AlogP: 6.60

#Rotatable Bonds: 6

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 11.09

CX LogP: 5.95

CX LogD: 2.84

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: 1.98

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