ID: ALA3105545

Max Phase: Preclinical

Molecular Formula: C32H40O8

Molecular Weight: 552.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc([C@@H](O)[C@@H](C)Oc2ccc([C@H]3O[C@H](c4ccc(OC)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC

Standard InChI:  InChI=1S/C32H40O8/c1-18-19(2)32(40-31(18)22-10-13-25(35-5)28(16-22)37-7)23-11-14-26(29(17-23)38-8)39-20(3)30(33)21-9-12-24(34-4)27(15-21)36-6/h9-20,30-33H,1-8H3/t18-,19-,20-,30+,31+,32+/m1/s1

Standard InChI Key:  JYXVAMLAJSGCDL-PLCQSOOISA-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: 552.66

Molecular Weight (Monoisotopic): 552.2723

AlogP: 6.32

#Rotatable Bonds: 11

Polar Surface Area: 84.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.43

CX Basic pKa:

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: 0.79

References

1. Cui H, Xu B, Wu T, Xu J, Yuan Y, Gu Q..  (2014)  Potential antiviral lignans from the roots of Saururus chinensis with activity against Epstein-Barr virus lytic replication.,  77  (1): [PMID:24359277] [10.1021/np400757k]

2. Kwon DY, Lee HE, Weitzel DH, Park K, Lee SH, Lee CT, Stephenson TN, Park H, Fitzgerald MC, Chi JT, Mook RA, Dewhirst MW, Lee YM, Hong J..  (2015)  Synthesis and Biological Evaluation of Manassantin Analogues for Hypoxia-Inducible Factor 1α Inhibition.,  58  (19): [PMID:26394152] [10.1021/acs.jmedchem.5b01220]

3. Tang W, Zhao G..  (2020)  Small molecules targeting HIF-1α pathway for cancer therapy in recent years.,  28  (2): [PMID:31843464] [10.1016/j.bmc.2019.115235]

Source

Source(1):

• Scientific Literature