(Amlodipine) 2-(2-Amino-ethoxymethyl)-4-(2-chloro-phenyl)-6-methyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-ethyl ester 5-methyl ester

ID: ALA1491

Max Phase: Approved

First Approval: 1992

Molecular Formula: C20H25ClN2O5

Molecular Weight: 408.88

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Amlodipine | CKD-330 COMPONENT AMLODIPINE | HGP-0904 | HGP0904

Synonyms from Alternative Forms(18): Amlodipine besilate | Amlodipine benzenesulfonate | Amlodipine (as besilate) | Amlodipine besylate | Amlor | Antacal | Lodipressin | Monopina | Norliqva | NSC-758922 | UK-48,340-26 | UK-48340-26 | Norvasc | Amlodipine maleate | UK-48,340-11 | UK-48340-11 | Amvaz | Katerzia

Trade Names(4): Astudal 5 | Istin | Norvas | Norvasc

Canonical SMILES:  CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl

Standard InChI:  InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3

Standard InChI Key:  HTIQEAQVCYTUBX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.9958   -7.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -7.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -7.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -7.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -8.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -5.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -6.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -6.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -8.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -7.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -7.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -8.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -5.3208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -8.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -4.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -7.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -8.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -4.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -7.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  1  1  0
  4  2  2  0
  5  1  2  0
  6  5  1  0
  7  1  1  0
  8  2  1  0
  9  3  1  0
 10  9  2  0
 11  7  2  0
 12  8  2  0
 13  4  1  0
 14  7  1  0
 15  8  1  0
 16  5  1  0
 17 10  1  0
 18 22  1  0
 19  9  1  0
 20 13  1  0
 21 10  1  0
 22 24  1  0
 23 15  1  0
 24 20  1  0
 25 14  1  0
 26 19  2  0
 27 23  1  0
 28 21  2  0
  6  4  1  0
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1491

   AMLODIPINE

2. Alternative Forms:

   

   ALA1491

   AMLODIPINE BESYLATE
3. 

   ALA1491

   Amlodipine maleate
4. 

   ALA1491

   AMLODIPINE BENZOATE

Molecule Features

Natural Product: Yes

Oral: Yes

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: Yes

Chirality: No

Availability: Yes

Prodrug: No

Calculated Properties

Molecular Weight: 408.88

Molecular Weight (Monoisotopic): 408.1452

AlogP: 2.27

#Rotatable Bonds: 8

Polar Surface Area: 99.88

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.45

CX LogP: 1.64

CX LogD: -0.37

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -0.78

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Source

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