NA

ID: ALA4645514

Chembl Id: CHEMBL4645514

PubChem CID: 156019491

Max Phase: Preclinical

Molecular Formula: C53H56FIN6O

Molecular Weight: 812.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2N2CCN(c3ccc(-c4[nH]c5cc(F)cc6c5c4CCNC6=O)cc3)CC2)C(C)(C)c2ccccc21.[I-]

Standard InChI:  InChI=1S/C53H55FN6O.HI/c1-52(2)41-14-7-9-16-44(41)57(5)46(52)24-20-35-12-11-13-36(21-25-47-53(3,4)42-15-8-10-17-45(42)58(47)6)50(35)60-30-28-59(29-31-60)38-22-18-34(19-23-38)49-39-26-27-55-51(61)40-32-37(54)33-43(56-49)48(39)40;/h7-10,14-25,32-33H,11-13,26-31H2,1-6H3,(H-,55,56,61);1H

Standard InChI Key:  QIUUJHYZYUVTNM-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

Calculated Properties

Molecular Weight: 812.07

Molecular Weight (Monoisotopic): 811.4494

AlogP: 10.32

#Rotatable Bonds: 6

Polar Surface Area: 57.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.31

CX Basic pKa: 7.59

CX LogP: 6.72

CX LogD: 6.32

Aromatic Rings: 5

Heavy Atoms: 61

QED Weighted: 0.17

Np Likeness Score: -0.20

References

1. Choi PJ, Cooper E, Schweder P, Mee E, Turner C, Faull R, Denny WA, Dragunow M, Park TI, Jose J..  (2020)  PARP inhibitor cyanine dye conjugate with enhanced cytotoxic and antiproliferative activity in patient derived glioblastoma cell lines.,  30  (14): [PMID:32527552] [10.1016/j.bmcl.2020.127252]

Source

Source(1):

• Scientific Literature