ID: ALA2338283

Max Phase: Preclinical

Molecular Formula: C36H40N4O6

Molecular Weight: 624.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)NC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N23)N4C)cc1

Standard InChI:  InChI=1S/C36H40N4O6/c1-39-27-13-23-16-32(44-4)34(46-6)18-26(23)36(39)28-14-22-15-31(43-3)33(45-5)17-25(22)30(40(28)29(27)19-37)20-38-35(41)12-9-21-7-10-24(42-2)11-8-21/h7-12,15-18,27-30,36H,13-14,20H2,1-6H3,(H,38,41)/b12-9+/t27-,28-,29-,30-,36+/m0/s1

Standard InChI Key:  JYNWSMKFFKRFBT-UAHWUMLOSA-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: 624.74

Molecular Weight (Monoisotopic): 624.2948

AlogP: 4.33

#Rotatable Bonds: 9

Polar Surface Area: 105.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.73

CX LogP: 4.15

CX LogD: 4.14

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.35

Np Likeness Score: 0.55

References

1. Guo J, Dong W, Liu W, Yan Z, Wang N, Liu Z..  (2013)  Synthesis and cytotoxicity of 3-aryl acrylic amide derivatives of the simplified saframycin-ecteinascidin skeleton prepared from L-dopa.,  62  [PMID:23434640] [10.1016/j.ejmech.2013.01.033]

Source

Source(1):

• Scientific Literature