3-(6-(3-(hydroxymethyl)piperidin-1-yl)-3-methylpicolinamido)-2,4-dimethylbenzoic acid

ID: ALA3793928

Chembl Id: CHEMBL3793928

PubChem CID: 86707350

Max Phase: Preclinical

Molecular Formula: C22H27N3O4

Molecular Weight: 397.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(N2CCCC(CO)C2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C

Standard InChI:  InChI=1S/C22H27N3O4/c1-13-6-8-17(22(28)29)15(3)19(13)24-21(27)20-14(2)7-9-18(23-20)25-10-4-5-16(11-25)12-26/h6-9,16,26H,4-5,10-12H2,1-3H3,(H,24,27)(H,28,29)

Standard InChI Key:  BVLDTCPPYOKJCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793928

   3-[[6-[3-(Hydroxymethyl)-1-piperidyl]-3-methyl-pyridine-2-carbonyl]amino]-2,4-dimethyl-benzoic acid

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: 397.48

Molecular Weight (Monoisotopic): 397.2002

AlogP: 3.17

#Rotatable Bonds: 5

Polar Surface Area: 102.76

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.04

CX Basic pKa: 2.23

CX LogP: 3.85

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.72

Np Likeness Score: -1.14

References

1. Blanco MJ, Vetman T, Chandrasekhar S, Fisher MJ, Harvey A, Kuklish SL, Chambers M, Lin C, Mudra D, Oskins J, Wang XS, Yu XP, Warshawsky AM..  (2016)  Identification and biological activity of 6-alkyl-substituted 3-methyl-pyridine-2-carbonyl amino dimethyl-benzoic acid EP4 antagonists.,  26  (9): [PMID:27020304] [10.1016/j.bmcl.2016.03.041]

Source

Source(1):

• Scientific Literature