ID: ALA5275992

Max Phase: Preclinical

Molecular Formula: C30H43ClO10

Molecular Weight: 599.12

Representations

Canonical SMILES:  CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H](C[C@@]2(C)[C@H](C)CCC(=O)[C@@H]2C)/C(C)=C/Cc2c(O)c(Cl)c(C)c(C=O)c2O)O[C@@H]1CO

Standard InChI:  InChI=1S/C30H43ClO10/c1-14(7-9-18-24(35)19(12-32)16(3)23(31)25(18)36)21(11-30(5)15(2)8-10-20(34)17(30)4)40-29-27(38)26(37)28(39-6)22(13-33)41-29/h7,12,15,17,21-22,26-29,33,35-38H,8-11,13H2,1-6H3/b14-7+/t15-,17+,21-,22-,26-,27-,28-,29-,30+/m1/s1

Standard InChI Key:  QINPQFODEODUKM-USILLHITSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 599.12

Molecular Weight (Monoisotopic): 598.2545

AlogP: 3.23

#Rotatable Bonds: 10

Polar Surface Area: 162.98

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.84

CX Basic pKa:

CX LogP: 4.66

CX LogD: 3.17

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: 2.36

References

1. Govindarajan M..  (2018)  Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics.,  143  [PMID:29126728] [10.1016/j.ejmech.2017.10.015]

Source

Source(1):

• Scientific Literature