ID: ALA1796643

Max Phase: Preclinical

Molecular Formula: C47H66N6O10S

Molecular Weight: 907.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCCn3cc(COCCCCCCCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)c(OC)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C47H66N6O10S/c1-57-38-26-33(27-39(58-2)45(38)61-5)18-20-36(54)21-19-34-28-40(59-3)46(41(29-34)60-4)63-25-23-53-30-35(51-52-53)31-62-24-15-11-9-7-6-8-10-14-22-48-43(55)17-13-12-16-42-44-37(32-64-42)49-47(56)50-44/h18-21,26-30,37,42,44H,6-17,22-25,31-32H2,1-5H3,(H,48,55)(H2,49,50,56)/b20-18+,21-19+/t37-,42-,44-/m0/s1

Standard InChI Key:  AVBBGCVQJOXPSS-YLCXLZIYSA-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: 907.14

Molecular Weight (Monoisotopic): 906.4561

AlogP: 7.18

#Rotatable Bonds: 31

Polar Surface Area: 182.62

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.49

CX Basic pKa:

CX LogP: 6.49

CX LogD: 6.49

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.03

Np Likeness Score: -0.48

References

1. Yamakoshi H, Kanoh N, Kudo C, Sato A, Ueda K, Muroi M, Kon S, Satake M, Ohori H, Ishioka C, Oshima Y, Osada H, Chiba N, Shibata H, Iwabuchi Y..  (2010)  KSRP/FUBP2 Is a Binding Protein of GO-Y086, a Cytotoxic Curcumin Analogue.,  1  (6): [PMID:24900207] [10.1021/ml1000454]

Source

Source(1):

• Scientific Literature