ID: ALA91194

Max Phase: Preclinical

Molecular Formula: C22H27NO4

Molecular Weight: 369.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC1=C(C)C(=O)[C@](C)(CN2c3ccccc3[C@]3(O)CCOC23)C1=O

Standard InChI:  InChI=1S/C22H27NO4/c1-4-5-8-15-14(2)18(24)21(3,19(15)25)13-23-17-10-7-6-9-16(17)22(26)11-12-27-20(22)23/h6-7,9-10,20,26H,4-5,8,11-13H2,1-3H3/t20?,21-,22+/m0/s1

Standard InChI Key:  XPVQXXLKOCZMGG-JTGIGXABSA-N

Molecule Features

Natural Product: Yes

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: 369.46

Molecular Weight (Monoisotopic): 369.1940

AlogP: 3.11

#Rotatable Bonds: 5

Polar Surface Area: 66.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.65

CX Basic pKa:

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.81

Np Likeness Score: 1.17

References

1. Hirai G, Oguri H, Hayashi M, Koyama K, Koizumi Y, Moharram SM, Hirama M..  (2004)  Synthesis and preliminary biological evaluation of truncated zoanthenol analogues.,  14  (10): [PMID:15109670] [10.1016/j.bmcl.2004.02.064]

2. Li H, Xiao H, Lin L, Jou D, Kumari V, Lin J, Li C..  (2014)  Drug design targeting protein-protein interactions (PPIs) using multiple ligand simultaneous docking (MLSD) and drug repositioning: discovery of raloxifene and bazedoxifene as novel inhibitors of IL-6/GP130 interface.,  57  (3): [PMID:24456369] [10.1021/jm401144z]

Source

Source(1):

• Scientific Literature