N-((S)-1-(((S)-6-(3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamido)-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)amino)-3-methyl-1-oxobutan-2-yl)-5-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxamide

ID: ALA5266830

Max Phase: Preclinical

Molecular Formula: C24H26Cl2N6O5S

Molecular Weight: 581.48

Names and Identifiers

Canonical SMILES:  Cc1[nH]c(C(=O)N[C@H]2CCc3nc(NC(=O)[C@@H](NC(=O)c4cc(=O)c(O)c[nH]4)C(C)C)sc3C2)c(Cl)c1Cl

Standard InChI:  InChI=1S/C24H26Cl2N6O5S/c1-9(2)19(31-21(35)13-7-14(33)15(34)8-27-13)22(36)32-24-30-12-5-4-11(6-16(12)38-24)29-23(37)20-18(26)17(25)10(3)28-20/h7-9,11,19,28,34H,4-6H2,1-3H3,(H,27,33)(H,29,37)(H,31,35)(H,30,32,36)/t11-,19-/m0/s1

Standard InChI Key:  RGSYWFKWPTYADN-WLRWDXFRSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5266830

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 581.48

Molecular Weight (Monoisotopic): 580.1062

AlogP: 3.16

#Rotatable Bonds: 7

Polar Surface Area: 169.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.74

CX Basic pKa: ┄

CX LogP: 2.83

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.16

References

1. He M, Fan M, Peng Z, Wang G..  (2021)  An overview of hydroxypyranone and hydroxypyridinone as privileged scaffolds for novel drug discovery.,  221  [PMID:34023737] [10.1016/j.ejmech.2021.113546]

Source

Source(1):

• Scientific Literature