ID: ALA4215553

Max Phase: Preclinical

Molecular Formula: C21H27ClN2O2S

Molecular Weight: 406.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(c1ccc(Cl)cc1)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21

Standard InChI:  InChI=1S/C21H27ClN2O2S/c22-18-6-8-19(9-7-18)27(25,26)24-11-3-4-15-12-16-13-17(21(15)24)14-23-10-2-1-5-20(16)23/h6-9,12,16-17,20-21H,1-5,10-11,13-14H2/t16-,17+,20+,21+/m0/s1

Standard InChI Key:  PSMCSKPETKHLHK-XWDORNJCSA-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: 406.98

Molecular Weight (Monoisotopic): 406.1482

AlogP: 3.92

#Rotatable Bonds: 2

Polar Surface Area: 40.62

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.85

CX LogP: 3.47

CX LogD: 2.02

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -0.18

References

1. Zhang X, Liu Q, Zhang N, Li QQ, Liu ZD, Li YH, Gao LM, Wang YC, Deng HB, Song DQ..  (2018)  Discovery and evolution of aloperine derivatives as novel anti-filovirus agents through targeting entry stage.,  149  [PMID:29494844] [10.1016/j.ejmech.2018.02.061]

Source

Source(1):

• Scientific Literature