(4S)-1-Methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(2H-tetrazol-5-yl)benzoyl]pyrrolidin-3-yl}-2,6-dioxo-1,3-diazinane-4-carboxamide

ID: ALA4645967

Chembl Id: CHEMBL4645967

PubChem CID: 146672996

Max Phase: Preclinical

Molecular Formula: C23H24N10O5S

Molecular Weight: 552.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1csc([C@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nn[nH]n3)cc2)n1

Standard InChI:  InChI=1S/C23H24N10O5S/c1-24-19(35)15-10-39-21(26-15)16-7-13(25-20(36)14-8-17(34)32(2)23(38)27-14)9-33(16)22(37)12-5-3-11(4-6-12)18-28-30-31-29-18/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,24,35)(H,25,36)(H,27,38)(H,28,29,30,31)/t13-,14-,16+/m0/s1

Standard InChI Key:  SYFLGRBSBZONAM-OFQRWUPVSA-N

Alternative Forms

1. Parent:

   

   ALA4645967

   ---

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: 552.58

Molecular Weight (Monoisotopic): 552.1652

AlogP: -0.30

#Rotatable Bonds: 6

Polar Surface Area: 195.27

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.86

CX Basic pKa: ┄

CX LogP: -0.68

CX LogD: -1.94

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.15

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