3-{[(1S)-1,2,3,4-Tetrahydronaphthalen-1-ylmethyl]amino}pyridine-4-carboxylic acid

ID: ALA4202719

Chembl Id: CHEMBL4202719

PubChem CID: 77107120

Max Phase: Preclinical

Molecular Formula: C17H18N2O2

Molecular Weight: 282.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccncc1NC[C@H]1CCCc2ccccc21

Standard InChI:  InChI=1S/C17H18N2O2/c20-17(21)15-8-9-18-11-16(15)19-10-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7-9,11,13,19H,3,5-6,10H2,(H,20,21)/t13-/m1/s1

Standard InChI Key:  DGPKTIKFLWFZTL-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA4202719

   US9611221, Example 47

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: 282.34

Molecular Weight (Monoisotopic): 282.1368

AlogP: 3.31

#Rotatable Bonds: 4

Polar Surface Area: 62.22

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.31

CX Basic pKa: 2.50

CX LogP: 3.25

CX LogD: 0.43

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.90

Np Likeness Score: -0.46

References

1. Chen YK, Bonaldi T, Cuomo A, Del Rosario JR, Hosfield DJ, Kanouni T, Kao SC, Lai C, Lobo NA, Matuszkiewicz J, McGeehan A, O'Connell SM, Shi L, Stafford JA, Stansfield RK, Veal JM, Weiss MS, Yuen NY, Wallace MB..  (2017)  Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models.,  8  (8): [PMID:28835804] [10.1021/acsmedchemlett.7b00220]

Source

Source(1):

• Scientific Literature