ID: ALA2047477

Max Phase: Preclinical

Molecular Formula: C29H25IN2

Molecular Weight: 401.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1/c(=C\C=C\C2=[N+](CC)c3cccc4cccc2c34)c2cccc3cccc1c32.[I-]

Standard InChI:  InChI=1S/C29H25N2.HI/c1-3-30-24(22-14-5-10-20-12-7-18-26(30)28(20)22)16-9-17-25-23-15-6-11-21-13-8-19-27(29(21)23)31(25)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  XEVONBQEQBFIJT-UHFFFAOYSA-M

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

Properties

Molecular Weight: 401.53

Molecular Weight (Monoisotopic): 401.2012

AlogP: 6.19

#Rotatable Bonds: 4

Polar Surface Area: 7.94

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.22

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: 0.15

References

1. Sinha SH, Owens EA, Feng Y, Yang Y, Xie Y, Tu Y, Henary M, Zheng YG..  (2012)  Synthesis and evaluation of carbocyanine dyes as PRMT inhibitors and imaging agents.,  54  [PMID:22749641] [10.1016/j.ejmech.2012.06.017]

Source

Source(1):

• Scientific Literature