ID: ALA2338282

Max Phase: Preclinical

Molecular Formula: C36H37F3N4O5

Molecular Weight: 662.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)N3[C@@H](C#N)[C@H](C2)N1C

Standard InChI:  InChI=1S/C36H37F3N4O5/c1-42-26-12-22-15-31(46-3)33(48-5)17-25(22)35(42)27-13-21-14-30(45-2)32(47-4)16-24(21)29(43(27)28(26)18-40)19-41-34(44)11-8-20-6-9-23(10-7-20)36(37,38)39/h6-11,14-17,26-29,35H,12-13,19H2,1-5H3,(H,41,44)/b11-8+/t26-,27-,28-,29-,35+/m0/s1

Standard InChI Key:  ZOKSOCAUZYTGFS-QCIFZFOVSA-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: 662.71

Molecular Weight (Monoisotopic): 662.2716

AlogP: 5.34

#Rotatable Bonds: 8

Polar Surface Area: 96.29

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.73

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.32

Np Likeness Score: 0.35

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