ID: ALA5220701

Max Phase: Preclinical

Molecular Formula: C42H47NO8

Molecular Weight: 693.84

Representations

Canonical SMILES:  COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)N(C)CCOc1ccc(C(=C2CCC(C)CC2)c2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C42H47NO8/c1-28-7-12-31(13-8-28)40(32-14-18-34(44)19-15-32)33-16-20-35(21-17-33)50-24-23-43(2)42(45)51-37-25-29(11-22-36(37)46-3)9-10-30-26-38(47-4)41(49-6)39(27-30)48-5/h9-11,14-22,25-28,44H,7-8,12-13,23-24H2,1-6H3/b10-9-,40-31-

Standard InChI Key:  JGEZCJWKNXCEOD-WUPUIUNKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 693.84

Molecular Weight (Monoisotopic): 693.3302

AlogP: 9.12

#Rotatable Bonds: 13

Polar Surface Area: 95.92

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.39

CX Basic pKa:

CX LogP: 8.70

CX LogD: 8.70

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.14

Np Likeness Score: -0.04

References

1. Guo K, Ma X, Li J, Zhang C, Wu L..  (2022)  Recent advances in combretastatin A-4 codrugs for cancer therapy.,  241  [PMID:35964428] [10.1016/j.ejmech.2022.114660]

Source

Source(1):

• Scientific Literature