ID: ALA3358314

Max Phase: Preclinical

Molecular Formula: C29H44Cl2O6

Molecular Weight: 559.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C1=CC23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)OCC(O)CCl)[C@H]2CC1CC3C(=O)OCC(O)CCl

Standard InChI:  InChI=1S/C29H44Cl2O6/c1-17(2)21-12-29-9-6-23-27(3,7-5-8-28(23,4)26(35)37-16-20(33)14-31)24(29)11-18(21)10-22(29)25(34)36-15-19(32)13-30/h12,17-20,22-24,32-33H,5-11,13-16H2,1-4H3/t18?,19?,20?,22?,23-,24-,27+,28-,29?/m1/s1

Standard InChI Key:  RKKUYLWNXGUBNM-QJYHCINMSA-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: 559.57

Molecular Weight (Monoisotopic): 558.2515

AlogP: 5.10

#Rotatable Bonds: 9

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.27

CX Basic pKa:

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: 1.72

References

1. Wang H, Nguyen TT, Li S, Liang T, Zhang Y, Li J..  (2015)  Quantitative structure-activity relationship of antifungal activity of rosin derivatives.,  25  (2): [PMID:25466709] [10.1016/j.bmcl.2014.11.034]

Source

Source(1):

• Scientific Literature