ID: ALA3828243

Max Phase: Preclinical

Molecular Formula: C23H32O13

Molecular Weight: 516.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(O)c2c(c1)[C@H](O[C@@H]1O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)CCC2=O

Standard InChI:  InChI=1S/C23H32O13/c1-8-4-9-12(3-2-10(25)15(9)11(26)5-8)34-23-21(32)19(30)17(28)14(36-23)7-33-22-20(31)18(29)16(27)13(6-24)35-22/h4-5,12-14,16-24,26-32H,2-3,6-7H2,1H3/t12-,13-,14-,16-,17-,18+,19+,20-,21-,22-,23-/m1/s1

Standard InChI Key:  ZSCZPEWWKJCLBK-ZBGUOGFYSA-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: 516.50

Molecular Weight (Monoisotopic): 516.1843

AlogP: -2.64

#Rotatable Bonds: 6

Polar Surface Area: 215.83

Molecular Species: NEUTRAL

HBA: 13

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.70

CX Basic pKa:

CX LogP: -1.63

CX LogD: -1.65

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: 1.75

References

1. Lien le Q, Linh TM, Giang VH, Mai NC, Nhiem NX, Tai BH, Cuc NT, Anh Hle T, Ban NK, Minh CV, Kiem PV..  (2016)  New naphthalene derivatives and isoquinoline alkaloids from Ancistrocladus cochinchinensis with their anti-proliferative activity on human cancer cells.,  26  (16): [PMID:27423477] [10.1016/j.bmcl.2016.07.014]

Source

Source(1):

• Scientific Literature