ID: ALA5186514

Max Phase: Preclinical

Molecular Formula: C32H53IN2O

Molecular Weight: 481.79

Representations

Canonical SMILES:  CCCCCCn1c[n+](CCCCCC)c2c1[C@@]1(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C2.[I-]

Standard InChI:  InChI=1S/C32H53N2O.HI/c1-5-7-9-11-19-33-23-34(20-12-10-8-6-2)30-29(33)22-28-26-14-13-24-21-25(35)15-17-31(24,3)27(26)16-18-32(28,30)4;/h13,23,25-28,35H,5-12,14-22H2,1-4H3;1H/q+1;/p-1/t25-,26+,27-,28-,31-,32-;/m0./s1

Standard InChI Key:  LEMDXUPINGHZLG-VPMLGOHMSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 481.79

Molecular Weight (Monoisotopic): 481.4152

AlogP: 7.27

#Rotatable Bonds: 10

Polar Surface Area: 29.04

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: 1.24

References

1. Huo H, Li G, Shi B, Li J..  (2022)  Recent advances on synthesis and biological activities of C-17 aza-heterocycle derived steroids.,  69  [PMID:35749841] [10.1016/j.bmc.2022.116882]

Source

Source(1):

• Scientific Literature