ID: ALA4210036

Max Phase: Preclinical

Molecular Formula: C33H35ClN4O8

Molecular Weight: 651.12

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(C)c2Cl)nn1

Standard InChI:  InChI=1S/C33H35ClN4O8/c1-17-9-8-10-22(27(17)34)38-14-20(35-37-38)15-46-36-32-21-13-23(40-4)28(41-5)31(43-7)26(21)25-19(11-18(2)33(32,3)39)12-24-29(30(25)42-6)45-16-44-24/h8-10,12-14,18,39H,11,15-16H2,1-7H3/b36-32+/t18-,33+/m0/s1

Standard InChI Key:  WTYFDTMAZIHRMG-XDBCVPNRSA-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: 651.12

Molecular Weight (Monoisotopic): 650.2143

AlogP: 5.52

#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: 2.15

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.24

Np Likeness Score: 0.40

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