1,5-Dimethyl-N-(2-(methylamino)-2-oxo-1-(tetrahydro-2H-pyran-4-yl)ethyl)-6-oxo-N-((S*)-2-phenyl-2-(pyridin-2-yl)ethyl)-1,6-dihydropyridine-3-carboxamide

ID: ALA4852928

Chembl Id: CHEMBL4852928

PubChem CID: 164613416

Max Phase: Preclinical

Molecular Formula: C29H34N4O4

Molecular Weight: 502.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)[C@H](C1CCOCC1)N(CC(c1ccccc1)c1ccccn1)C(=O)c1cc(C)c(=O)n(C)c1

Standard InChI:  InChI=1S/C29H34N4O4/c1-20-17-23(18-32(3)28(20)35)29(36)33(26(27(34)30-2)22-12-15-37-16-13-22)19-24(21-9-5-4-6-10-21)25-11-7-8-14-31-25/h4-11,14,17-18,22,24,26H,12-13,15-16,19H2,1-3H3,(H,30,34)/t24?,26-/m0/s1

Standard InChI Key:  MDCZQITXTAMNNV-JKGBFCRXSA-N

Alternative Forms

1. Parent:

   

   ALA4852928

   ---

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: 502.62

Molecular Weight (Monoisotopic): 502.2580

AlogP: 2.90

#Rotatable Bonds: 8

Polar Surface Area: 93.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.07

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.51

Np Likeness Score: -1.08

References

1. Rianjongdee F, Atkinson SJ, Chung CW, Grandi P, Gray JRJ, Kaushansky LJ, Medeiros P, Messenger C, Phillipou A, Preston A, Prinjha RK, Rioja I, Satz AL, Taylor S, Wall ID, Watson RJ, Yao G, Demont EH..  (2021)  Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.,  64  (15.0): [PMID:34251219] [10.1021/acs.jmedchem.1c00412]

2. Rianjongdee F, Atkinson SJ, Chung CW, Grandi P, Gray JRJ, Kaushansky LJ, Medeiros P, Messenger C, Phillipou A, Preston A, Prinjha RK, Rioja I, Satz AL, Taylor S, Wall ID, Watson RJ, Yao G, Demont EH..  (2021)  Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.,  64  (15.0): [PMID:34251219] [10.1021/acs.jmedchem.1c00412]

Source

Source(1):

• Scientific Literature