ID: ALA3350227

Max Phase: Preclinical

Molecular Formula: C27H40IN3O6

Molecular Weight: 502.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1.[I-]

Standard InChI:  InChI=1S/C27H39N3O6.HI/c1-19-23(26(31)35-6)25(21-14-13-15-22(18-21)29(33)34)24(20(2)28-19)27(32)36-17-12-10-8-7-9-11-16-30(3,4)5;/h13-15,18,25H,7-12,16-17H2,1-6H3;1H/t25-;/m0./s1

Standard InChI Key:  XKIUNKMRICVREO-UQIIZPHYSA-N

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: 502.63

Molecular Weight (Monoisotopic): 502.2912

AlogP: 4.59

#Rotatable Bonds: 13

Polar Surface Area: 107.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.03

CX LogD: 0.03

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.14

Np Likeness Score: -0.42

References

1. Peri R, Padmanabhan S, Rutledge A, Singh S, Triggle DJ..  (2000)  Permanently charged chiral 1,4-dihydropyridines: molecular probes of L-type calcium channels. Synthesis and pharmacological characterization of methyl(omega-trimethylalkylammonium) 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate iodide, calcium channel antagonists.,  43  (15): [PMID:10956198] [10.1021/jm000028l]

Source

Source(1):

• Scientific Literature