ID: ALA5188199

Max Phase: Preclinical

Molecular Formula: C34H57IN2O

Molecular Weight: 509.84

Representations

Canonical SMILES:  CCCCCCCn1c[n+](CCCCCCC)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/C34H57N2O.HI/c1-5-7-9-11-13-21-35-25-36(22-14-12-10-8-6-2)32-31(35)24-30-28-16-15-26-23-27(37)17-19-33(26,3)29(28)18-20-34(30,32)4;/h15,25,27-30,37H,5-14,16-24H2,1-4H3;1H/q+1;/p-1/t27-,28+,29-,30-,33-,34-;/m0./s1

Standard InChI Key:  ZVTVDOHNUFSQLM-DMIUZESZSA-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: 509.84

Molecular Weight (Monoisotopic): 509.4465

AlogP: 8.05

#Rotatable Bonds: 12

Polar Surface Area: 29.04

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: 1.17

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