ID: ALA2313027

Max Phase: Preclinical

Molecular Formula: C50H56N10O20S2

Molecular Weight: 1181.18

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O

Standard InChI:  InChI=1S/C50H56N10O20S2/c1-77-34-10-4-23(16-33(34)62)2-3-24-14-28(61)17-29(15-24)79-48-41(68)40(67)39(66)35(80-48)21-54-50(76)78-12-13-81-82-22-32(47(74)75)58-44(70)31(18-37(64)65)56-36(63)11-9-30(46(72)73)57-43(69)25-5-7-26(8-6-25)52-19-27-20-53-42-38(55-27)45(71)60-49(51)59-42/h2-8,10,14-17,20,30-32,35,39-41,48,52,61-62,66-68H,9,11-13,18-19,21-22H2,1H3,(H,54,76)(H,56,63)(H,57,69)(H,58,70)(H,64,65)(H,72,73)(H,74,75)(H3,51,53,59,60,71)/b3-2+/t30-,31-,32-,35+,39+,40-,41+,48+/m0/s1

Standard InChI Key:  VLTIZSJSAYEPSN-VLNJFSJASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1181.18

Molecular Weight (Monoisotopic): 1180.3114

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. Liang X, Sun Y, Zeng W, Liu L, Ma X, Zhao Y, Fan J..  (2013)  Synthesis and biological evaluation of a folate-targeted rhaponticin conjugate.,  21  (1): [PMID:23177726] [10.1016/j.bmc.2012.10.044]

Source

Source(1):

• Scientific Literature