(2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide

ID: ALA4635926

Chembl Id: CHEMBL4635926

PubChem CID: 146672995

Max Phase: Preclinical

Molecular Formula: C24H38N6O4

Molecular Weight: 474.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)[C@H](CC1CCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1)NC(=O)[C@@H]1CCCC(=O)N1

Standard InChI:  InChI=1S/C24H38N6O4/c1-24(2,3)19-14-18(29(5)28-19)23(34)30-11-9-15(10-12-30)13-17(21(32)25-4)27-22(33)16-7-6-8-20(31)26-16/h14-17H,6-13H2,1-5H3,(H,25,32)(H,26,31)(H,27,33)/t16-,17-/m0/s1

Standard InChI Key:  SLKUTPSFHQUWLD-IRXDYDNUSA-N

Alternative Forms

1. Parent:

   

   ALA4635926

   ---

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: 474.61

Molecular Weight (Monoisotopic): 474.2955

AlogP: 0.86

#Rotatable Bonds: 6

Polar Surface Area: 125.43

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.49

CX Basic pKa: 1.82

CX LogP: 0.29

CX LogD: 0.29

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -1.00

References

1. Kung PP, Bingham P, Burke BJ, Chen Q, Cheng X, Deng YL, Dou D, Feng J, Gallego GM, Gehring MR, Grant SK, Greasley S, Harris AR, Maegley KA, Meier J, Meng X, Montano JL, Morgan BA, Naughton BS, Palde PB, Paul TA, Richardson P, Sakata S, Shaginian A, Sonnenburg WK, Subramanyam C, Timofeevski S, Wan J, Yan W, Stewart AE..  (2020)  Characterization of Specific N-α-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.,  11  (6): [PMID:32550998] [10.1021/acsmedchemlett.0c00029]

Source

Source(1):

• Scientific Literature