ID: ALA4210533

Max Phase: Preclinical

Molecular Formula: C32H33IN4O8

Molecular Weight: 728.54

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(-c2ccc(I)cc2)nn1

Standard InChI:  InChI=1S/C32H33IN4O8/c1-17-11-18-12-24-28(44-16-43-24)29(41-5)25(18)26-22(13-23(39-3)27(40-4)30(26)42-6)31(32(17,2)38)35-45-15-20-14-37(36-34-20)21-9-7-19(33)8-10-21/h7-10,12-14,17,38H,11,15-16H2,1-6H3/b35-31+/t17-,32+/m0/s1

Standard InChI Key:  AFYIDXDBFJSPLL-YLQBQATGSA-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: 728.54

Molecular Weight (Monoisotopic): 728.1343

AlogP: 5.17

#Rotatable Bonds: 8

Polar Surface Area: 127.91

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.47

CX Basic pKa: 2.04

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: 0.18

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