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

ID: ALA5284613

Max Phase: Preclinical

Molecular Formula: C22H22Cl2N6O5S

Molecular Weight: 553.43

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H22Cl2N6O5S/c1-9-17(23)18(24)19(27-9)21(35)28-10-2-3-11-15(6-10)36-22(29-11)30-16(33)4-5-25-20(34)12-7-13(31)14(32)8-26-12/h7-8,10,27,32H,2-6H2,1H3,(H,25,34)(H,26,31)(H,28,35)(H,29,30,33)/t10-/m0/s1

Standard InChI Key:  ZJOVVADZPGXOGF-JTQLQIEISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284613

   ---

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: 553.43

Molecular Weight (Monoisotopic): 552.0749

AlogP: 2.53

#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: 7.93

CX Basic pKa: ┄

CX LogP: 1.61

CX LogD: 1.50

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -1.35

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