5-(2-((1E,3E,5E,7Z)-7-(3-(4-carboxybutyl)-1,1-dimethyl-1H-benzo[e]indol-2(3H)-ylidene)hepta-1,3,5-trienyl)-1,1-dimethyl-1H-benzo[e]indolinium-3-yl)pentanoate

ID: ALA1830170

Chembl Id: CHEMBL1830170

PubChem CID: 15963954

Max Phase: Preclinical

Molecular Formula: C45H48N2O4

Molecular Weight: 680.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCC(=O)[O-])c2ccc3ccccc3c21

Standard InChI:  InChI=1S/C45H48N2O4/c1-44(2)38(46(30-16-14-24-40(48)49)36-28-26-32-18-10-12-20-34(32)42(36)44)22-8-6-5-7-9-23-39-45(3,4)43-35-21-13-11-19-33(35)27-29-37(43)47(39)31-17-15-25-41(50)51/h5-13,18-23,26-29H,14-17,24-25,30-31H2,1-4H3,(H-,48,49,50,51)

Standard InChI Key:  SZEFDFWCVAGVMN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1830170

   5-[(2Z)-2-[(2E,4E,6E)-7-[3-(4-carboxybutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]pentanoate

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

Calculated Properties

Molecular Weight: 680.89

Molecular Weight (Monoisotopic): 680.3614

AlogP: 8.89

#Rotatable Bonds: 14

Polar Surface Area: 83.68

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.29

CX Basic pKa: 2.64

CX LogP: 6.89

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.08

Np Likeness Score: 0.19

References

1. Mizrahi DM, Ziv-Polat O, Perlstein B, Gluz E, Margel S..  (2011)  Synthesis, fluorescence and biodistribution of a bone-targeted near-infrared conjugate.,  46  (10): [PMID:21903304] [10.1016/j.ejmech.2011.08.040]

Source

Source(1):

• Scientific Literature