ID: ALA550919

Max Phase: Preclinical

Molecular Formula: C42H52O11

Molecular Weight: 732.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc([C@@H](O)[C@@H](C)Oc2ccc([C@H]3O[C@H](c4ccc(O[C@H](C)[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC

Standard InChI:  InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26-,39+,40+,41+,42+/m1/s1

Standard InChI Key:  ZGXXNVOBEIRACL-VOGCUZRYSA-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: 732.87

Molecular Weight (Monoisotopic): 732.3510

AlogP: 7.82

#Rotatable Bonds: 16

Polar Surface Area: 123.53

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.13

CX Basic pKa:

CX LogP: 6.59

CX LogD: 6.59

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.12

Np Likeness Score: 0.60

References

1. Kwak SH, Stephenson TN, Lee HE, Ge Y, Lee H, Min SM, Kim JH, Kwon DY, Lee YM, Hong J..  (2020)  Evaluation of Manassantin A Tetrahydrofuran Core Region Analogues and Cooperative Therapeutic Effects with EGFR Inhibition.,  63  (13): [PMID:32579356] [10.1021/acs.jmedchem.0c00151]

Source

Source(1):

• Scientific Literature