ID: ALA128770

Max Phase: Preclinical

Molecular Formula: C30H38O14

Molecular Weight: 622.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1

Standard InChI:  InChI=1S/C30H38O14/c1-5-6-12-20(32)42-23-22(33)28(43-24(25(34)35)29(40,26(36)37)30(23,44-28)27(38)39)14-13-16(2)21(41-18(4)31)17(3)15-19-10-8-7-9-11-19/h7-11,17,21-24,33,40H,2,5-6,12-15H2,1,3-4H3,(H,34,35)(H,36,37)(H,38,39)/t17-,21-,22-,23-,24?,28?,29?,30?/m1/s1

Standard InChI Key:  KDQLIIGACCCWEH-GRYWDFLHSA-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: 622.62

Molecular Weight (Monoisotopic): 622.2262

AlogP: 1.45

#Rotatable Bonds: 15

Polar Surface Area: 223.42

Molecular Species: ACID

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.82

CX Basic pKa:

CX LogP: 3.12

CX LogD: -5.75

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: 1.96

References

1. Ponpipom MM, Girotra NN, Bugianesi RL, Roberts CD, Berger GD, Burk RM, Marquis RW, Parsons WH, Bartizal KF, Bergstom JD..  (1994)  Structure-activity relationships of C1 and C6 side chains of zaragozic acid A derivatives.,  37  (23): [PMID:7966163] [10.1021/jm00049a022]

Source

Source(1):

• Scientific Literature