ID: ALA1808828

Max Phase: Preclinical

Molecular Formula: C55H55N5O13S

Molecular Weight: 1026.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCOc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@@H](COC1=O)N1[C@@H]3[C@H]3c4c(cc(C)c(OC)c4OCC=C)C[C@@H]([C@@H]1C#N)N3C)OCO5)N(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CC2

Standard InChI:  InChI=1S/C55H55N5O13S/c1-9-19-68-41-23-33-17-18-58(42(62)16-13-32-11-14-35(15-12-32)60(64)65)55(36(33)24-40(41)66-7)27-74-53-45-44(52-50(71-28-72-52)30(4)49(45)73-31(5)61)39(26-70-54(55)63)59-38(25-56)37-22-34-21-29(3)48(67-8)51(69-20-10-2)43(34)46(47(53)59)57(37)6/h9-16,21,23-24,37-39,46-47,53H,1-2,17-20,22,26-28H2,3-8H3/b16-13+/t37-,38-,39+,46+,47+,53+,55+/m0/s1

Standard InChI Key:  OGIVBKGGBHTJLU-CSFKYKBJSA-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: 1026.13

Molecular Weight (Monoisotopic): 1025.3517

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Saktrakulkla P, Toriumi S, Tsujimoto M, Patarapanich C, Suwanborirux K, Saito N..  (2011)  Chemistry of ecteinascidins. Part 3: preparation of 2'-N-acyl derivatives of ecteinascidin 770 and evaluation of cytotoxicity.,  19  (15): [PMID:21752654] [10.1016/j.bmc.2011.06.047]

Source

Source(1):

• Scientific Literature