Methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-((((R)-1-(4-(trifluoromethyl)phenethyl)pyrrolidin-3-yl)methyl)carbamoyl)-1,4-dihydropyridine-3-carboxylate

ID: ALA4466934

PubChem CID: 155532044

Max Phase: Preclinical

Molecular Formula: C30H33F3N4O5

Molecular Weight: 586.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(C)NC(C)=C(C(=O)NC[C@H]2CCN(CCc3ccc(C(F)(F)F)cc3)C2)C1c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C30H33F3N4O5/c1-18-25(27(26(19(2)35-18)29(39)42-3)22-5-4-6-24(15-22)37(40)41)28(38)34-16-21-12-14-36(17-21)13-11-20-7-9-23(10-8-20)30(31,32)33/h4-10,15,21,27,35H,11-14,16-17H2,1-3H3,(H,34,38)/t21-,27?/m1/s1

Standard InChI Key:  FGDIIHAQOMAUNJ-XJQHNOHDSA-N

Molfile:  

 
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M  CHG  2  22   1  24  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4466934

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 586.61

Molecular Weight (Monoisotopic): 586.2403

AlogP: 4.70

#Rotatable Bonds: 9

Polar Surface Area: 113.81

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.21

CX LogP: 3.83

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -1.31

References

1. Son WS, Jeong KS, Lim SM, Pae AN..  (2019)  Structural hybridization of pyrrolidine-based T-type calcium channel inhibitors and exploration of their analgesic effects in a neuropathic pain model.,  29  (10): [PMID:30928197] [10.1016/j.bmcl.2019.03.026]

Source

Source(1):

• Scientific Literature