ID: ALA128656

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)C(C)(C)C)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1

Standard InChI:  InChI=1S/C30H38O14/c1-15(19(41-17(3)31)16(2)14-18-10-8-7-9-11-18)12-13-28-20(32)21(42-26(39)27(4,5)6)30(44-28,25(37)38)29(40,24(35)36)22(43-28)23(33)34/h7-11,16,19-22,32,40H,1,12-14H2,2-6H3,(H,33,34)(H,35,36)(H,37,38)/t16-,19-,20-,21-,22?,28?,29?,30?/m1/s1

Standard InChI Key:  KUXFEOQDBMYRSW-WYBOMIBNSA-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: 1.30

#Rotatable Bonds: 12

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: 2.89

CX Basic pKa:

CX LogP: 3.33

CX LogD: -5.38

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: 1.89

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