2-(3-(1,1-dimethyl-3-(3-phenylpropyl)-1H-benzo[e]indol-2(3H)-ylidene)prop-1-enyl)-1,1-dimethyl-3-(3-phenylpropyl)-1H-benzo[e]indolium bromide

ID: ALA3409550

PubChem CID: 118731732

Max Phase: Preclinical

Molecular Formula: C49H49BrN2

Molecular Weight: 665.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc4ccccc4c3C2(C)C)=[N+](CCCc2ccccc2)c2ccc3ccccc3c21.[Br-]

Standard InChI:  InChI=1S/C49H49N2.BrH/c1-48(2)44(50(34-16-22-36-18-7-5-8-19-36)42-32-30-38-24-11-13-26-40(38)46(42)48)28-15-29-45-49(3,4)47-41-27-14-12-25-39(41)31-33-43(47)51(45)35-17-23-37-20-9-6-10-21-37;/h5-15,18-21,24-33H,16-17,22-23,34-35H2,1-4H3;1H/q+1;/p-1

Standard InChI Key:  NLSVHHVYIAAKOR-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

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M  CHG  2   1  -1   6   1
M  END

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: 665.95

Molecular Weight (Monoisotopic): 665.3890

AlogP: 11.87

#Rotatable Bonds: 10

Polar Surface Area: 6.25

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.67

CX LogP: 9.92

CX LogD: 9.92

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.13

Np Likeness Score: 0.02

References

1. Hu H, Owens EA, Su H, Yan L, Levitz A, Zhao X, Henary M, Zheng YG..  (2015)  Exploration of cyanine compounds as selective inhibitors of protein arginine methyltransferases: synthesis and biological evaluation.,  58  (3): [PMID:25559100] [10.1021/jm501452j]

Source

Source(1):

• Scientific Literature