SID99357375

ID: ALA1986584

PubChem CID: 46903216

Max Phase: Preclinical

Molecular Formula: C27H31N5O8S

Molecular Weight: 585.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCN(C[C@@H]1[C@@H](OC(=O)NC2CC2)[C@@H](OC(=O)NC2CC2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1

Standard InChI:  InChI=1S/C27H31N5O8S/c1-3-14-30(41(37,38)20-10-4-17(2)5-11-20)15-21-25(40-27(36)29-19-8-9-19)22(39-26(35)28-18-6-7-18)16-31-23(33)12-13-24(34)32(21)31/h1,4-5,10-13,18-19,21-22,25H,6-9,14-16H2,2H3,(H,28,35)(H,29,36)/t21-,22+,25-/m1/s1

Standard InChI Key:  HKCOTUCXXPIVMU-OTNCWRBYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA1986584

   [(2S,3R,4R)-3-(cyclopropylcarbamoyloxy)-4-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]-6,9-dioxo-1,2,3,4-tetrahydropyridazino[1,2-a]pyridazin-2-yl] N-cyclopropylcarbamate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 585.64

Molecular Weight (Monoisotopic): 585.1893

AlogP: 0.71

#Rotatable Bonds: 9

Polar Surface Area: 158.04

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.89

CX Basic pKa: ┄

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.41

Np Likeness Score: -0.77

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays