ID: ALA131889

Max Phase: Preclinical

Molecular Formula: C30H37NO14

Molecular Weight: 635.62

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)NC1CCC1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1

Standard InChI:  InChI=1S/C30H37NO14/c1-15(20(42-17(3)32)16(2)14-18-8-5-4-6-9-18)12-13-28-21(33)22(43-27(40)31-19-10-7-11-19)30(45-28,26(38)39)29(41,25(36)37)23(44-28)24(34)35/h4-6,8-9,16,19-23,33,41H,1,7,10-14H2,2-3H3,(H,31,40)(H,34,35)(H,36,37)(H,38,39)/t16-,20-,21-,22-,23?,28?,29?,30?/m1/s1

Standard InChI Key:  MTTXCEJVVUYKHZ-YUPKCFJISA-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: 635.62

Molecular Weight (Monoisotopic): 635.2214

AlogP: 0.99

#Rotatable Bonds: 13

Polar Surface Area: 235.45

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.78

CX Basic pKa:

CX LogP: 2.33

CX LogD: -6.52

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: 1.66

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