ID: ALA2230073

Max Phase: Preclinical

Molecular Formula: C25H31NO5

Molecular Weight: 425.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2cc(CN3CCCCC3CO)c3cc(OC)c(OC)cc3c2cc1OC

Standard InChI:  InChI=1S/C25H31NO5/c1-28-22-10-16-9-17(14-26-8-6-5-7-18(26)15-27)20-12-24(30-3)25(31-4)13-21(20)19(16)11-23(22)29-2/h9-13,18,27H,5-8,14-15H2,1-4H3

Standard InChI Key:  NJNWZSQWZHPFLJ-UHFFFAOYSA-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: 425.53

Molecular Weight (Monoisotopic): 425.2202

AlogP: 4.37

#Rotatable Bonds: 7

Polar Surface Area: 60.39

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.95

CX LogP: 3.48

CX LogD: 1.93

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -0.03

References

1. Wang K, Hu Y, Liu Y, Mi N, Fan Z, Liu Y, Wang Q..  (2010)  Design, synthesis, and antiviral evaluation of phenanthrene-based tylophorine derivatives as potential antiviral agents.,  58  (23): [PMID:21058739] [10.1021/jf103440s]

2. Wen T, Wang Z, Meng X, Wu M, Li Y, Wu X, Zhao L, Wang P, Yin Z, Li-Ling J, Wang Q..  (2014)  Synthesis of novel tylophorine derivatives and evaluation of their anti-inflammatory activity.,  5  (9): [PMID:25221661] [10.1021/ml500255j]

Source

Source(1):

• Scientific Literature