ID: ALA4637072

Max Phase: Preclinical

Molecular Formula: C21H23N5O4S

Molecular Weight: 441.51

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccccc2)n1

Standard InChI:  InChI=1S/C21H23N5O4S/c1-12-11-31-19(22-12)16-8-14(10-26(16)20(29)13-6-4-3-5-7-13)23-18(28)15-9-17(27)25(2)21(30)24-15/h3-7,11,14-16H,8-10H2,1-2H3,(H,23,28)(H,24,30)/t14-,15-,16-/m0/s1

Standard InChI Key:  QEIKKGBCLFKLKW-JYJNAYRXSA-N

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

Properties

Molecular Weight: 441.51

Molecular Weight (Monoisotopic): 441.1471

AlogP: 1.46

#Rotatable Bonds: 4

Polar Surface Area: 111.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.05

CX Basic pKa: 1.97

CX LogP: -0.04

CX LogD: -0.04

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.75

Np Likeness Score: -0.99

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