ID: ALA4864756

Max Phase: Preclinical

Molecular Formula: C72H92BrClN6O10

Molecular Weight: 1237.01

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C(=O)NC2CCCN(C(=O)CCCCCN3/C(=C/C=C4\CCCC(/C=C/C5=[N+](CCCCCC(=O)N6CCCC(NC(=O)c7cc(OC)c(OC)c(OC)c7)C6)c6ccccc6C5(C)C)=C4Cl)C(C)(C)c4ccccc43)C2)cc(OC)c1OC.[Br-]

Standard InChI:  InChI=1S/C72H91ClN6O10.BrH/c1-71(2)54-28-15-17-30-56(54)78(40-19-11-13-32-64(80)76-38-22-26-52(46-76)74-69(82)50-42-58(84-5)67(88-9)59(43-50)85-6)62(71)36-34-48-24-21-25-49(66(48)73)35-37-63-72(3,4)55-29-16-18-31-57(55)79(63)41-20-12-14-33-65(81)77-39-23-27-53(47-77)75-70(83)51-44-60(86-7)68(89-10)61(45-51)87-8;/h15-18,28-31,34-37,42-45,52-53H,11-14,19-27,32-33,38-41,46-47H2,1-10H3,(H-,74,75,82,83);1H

Standard InChI Key:  QTRZVIIDNJPRSU-UHFFFAOYSA-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: 1237.01

Molecular Weight (Monoisotopic): 1235.6558

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. Cooper E, Choi PJ, Schweder P, Mee E, Turner C, Faull R, Denny WA, Dragunow M, I-H Park T, Jose J..  (2021)  Cytoprotective agent troxipide-cyanine dye conjugate with cytotoxic and antiproliferative activity in patient-derived glioblastoma cell lines.,  50  [PMID:34438012] [10.1016/j.bmcl.2021.128336]

Source

Source(1):

• Scientific Literature