rac-6-[[(1R,1aR,6aR)-1a-Methyl-6,6a-dihydro-1H-cyclopropa[a]-indene-1-carbonyl]amino]pyridine-3-carboxylic Acid

ID: ALA4522750

Chembl Id: CHEMBL4522750

PubChem CID: 155543656

Max Phase: Preclinical

Molecular Formula: C18H16N2O3

Molecular Weight: 308.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@]12c3ccccc3C[C@@H]1[C@H]2C(=O)Nc1ccc(C(=O)O)cn1

Standard InChI:  InChI=1S/C18H16N2O3/c1-18-12-5-3-2-4-10(12)8-13(18)15(18)16(21)20-14-7-6-11(9-19-14)17(22)23/h2-7,9,13,15H,8H2,1H3,(H,22,23)(H,19,20,21)/t13-,15+,18-/m1/s1

Standard InChI Key:  GUFOHZPRTCURNN-QIIPPGSGSA-N

Alternative Forms

1. Parent:

   

   ALA4522750

   ---

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: 308.34

Molecular Weight (Monoisotopic): 308.1161

AlogP: 2.48

#Rotatable Bonds: 3

Polar Surface Area: 79.29

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.81

CX Basic pKa: 2.13

CX LogP: 2.47

CX LogD: -0.65

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: -0.16

References

1. Mollica L, Theret I, Antoine M, Perron-Sierra F, Charton Y, Fourquez JM, Wierzbicki M, Boutin JA, Ferry G, Decherchi S, Bottegoni G, Ducrot P, Cavalli A..  (2016)  Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein-Ligand Residence Times.,  59  (15): [PMID:27391254] [10.1021/acs.jmedchem.6b00632]

Source

Source(1):

• Scientific Literature