ID: ALA4211168

Max Phase: Preclinical

Molecular Formula: C32H33N5O10

Molecular Weight: 647.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@](C)(O)/C2=N/OCc1cn(-c2cccc([N+](=O)[O-])c2)nn1

Standard InChI:  InChI=1S/C32H33N5O10/c1-17-10-18-11-24-28(46-16-45-24)29(43-5)25(18)26-22(13-23(41-3)27(42-4)30(26)44-6)31(32(17,2)38)34-47-15-19-14-36(35-33-19)20-8-7-9-21(12-20)37(39)40/h7-9,11-14,17,38H,10,15-16H2,1-6H3/b34-31+/t17-,32+/m0/s1

Standard InChI Key:  MQTJJGYNIBAMHY-VJLOCJQVSA-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: 647.64

Molecular Weight (Monoisotopic): 647.2227

AlogP: 4.47

#Rotatable Bonds: 9

Polar Surface Area: 171.05

Molecular Species: NEUTRAL

HBA: 14

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.47

CX Basic pKa: 2.07

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.20

Np Likeness Score: 0.05

References

1. Poornima B, Siva B, Venkanna A, Shankaraiah G, Jain N, Yadav DK, Misra S, Babu KS..  (2017)  Novel Gomisin B analogues as potential cytotoxic agents: Design, synthesis, biological evaluation and docking studies.,  139  [PMID:28818768] [10.1016/j.ejmech.2017.07.076]

Source

Source(1):

• Scientific Literature