4-(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)butane-1-sulfonate

ID: ALA1830169

Chembl Id: CHEMBL1830169

PubChem CID: 56641119

Max Phase: Preclinical

Molecular Formula: C44H48N2O5S

Molecular Weight: 716.94

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+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21

Standard InChI:  InChI=1S/C44H48N2O5S/c1-43(2)38(45(29-15-14-24-40(47)48)36-27-25-32-18-10-12-20-34(32)41(36)43)22-8-6-5-7-9-23-39-44(3,4)42-35-21-13-11-19-33(35)26-28-37(42)46(39)30-16-17-31-52(49,50)51/h5-13,18-23,25-28H,14-17,24,29-31H2,1-4H3,(H-,47,48,49,50,51)

Standard InChI Key:  CMOUSZCTXUINBP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1830169

   4-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate

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: 716.94

Molecular Weight (Monoisotopic): 716.3284

AlogP: 9.30

#Rotatable Bonds: 14

Polar Surface Area: 100.75

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -0.73

CX Basic pKa: 2.64

CX LogP: 6.48

CX LogD: 5.53

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.06

Np Likeness Score: 0.12

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