ID: ALA3623812

Max Phase: Preclinical

Molecular Formula: C38H44O7

Molecular Weight: 612.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc([C@H]2O[C@H](c3ccc(O[C@H](C)[C@H](O)c4ccccc4)c(OC)c3)[C@H](C)[C@H]2C)ccc1O[C@H](C)[C@H](O)c1ccccc1

Standard InChI:  InChI=1S/C38H44O7/c1-23-24(2)38(30-18-20-32(34(22-30)42-6)44-26(4)36(40)28-15-11-8-12-16-28)45-37(23)29-17-19-31(33(21-29)41-5)43-25(3)35(39)27-13-9-7-10-14-27/h7-26,35-40H,1-6H3/t23-,24-,25-,26-,35+,36+,37+,38+/m1/s1

Standard InChI Key:  BJYORZAIOLJNDE-ZHKRCAKWSA-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: 612.76

Molecular Weight (Monoisotopic): 612.3087

AlogP: 7.79

#Rotatable Bonds: 12

Polar Surface Area: 86.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.17

CX Basic pKa:

CX LogP: 7.22

CX LogD: 7.22

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: 0.64

References

1. 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]

Source

Source(1):

• Scientific Literature