ID: ALA5197695

Max Phase: Preclinical

Molecular Formula: C24H27ClN2O4S

Molecular Weight: 475.01

Representations

Canonical SMILES:  COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(Cl)c3)=CC[C@@H]12

Standard InChI:  InChI=1S/C24H27ClN2O4S/c1-24-8-7-17-18(21(24)6-5-20(24)15-9-16(25)13-27-12-15)4-3-14-10-23(31-32(26,28)29)22(30-2)11-19(14)17/h5,9-13,17-18,21H,3-4,6-8H2,1-2H3,(H2,26,28,29)/t17-,18+,21-,24+/m0/s1

Standard InChI Key:  MXBQNUZERUFITR-OPNQQPSUSA-N

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: 475.01

Molecular Weight (Monoisotopic): 474.1380

AlogP: 4.88

#Rotatable Bonds: 4

Polar Surface Area: 91.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.50

CX Basic pKa: 3.00

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.68

Np Likeness Score: 0.82

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