SID504602

ID: ALA1981054

Chembl Id: CHEMBL1981054

PubChem CID: 54608071

Max Phase: Preclinical

Molecular Formula: C22H26N4O4S3

Molecular Weight: 506.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](c3ccccc3)N3CSC(=S)N(C(C)C)C3)C2SC1

Standard InChI:  InChI=1S/C22H26N4O4S3/c1-12(2)25-10-24(11-33-22(25)31)17(14-7-5-4-6-8-14)18(27)23-15-19(28)26-16(21(29)30)13(3)9-32-20(15)26/h4-8,12,15,17,20H,9-11H2,1-3H3,(H,23,27)(H,29,30)/t15-,17-,20?/m1/s1

Standard InChI Key:  AXUHBKPZJHTHPF-LSOHHRALSA-N

Alternative Forms

1. Parent:

   

   ALA1981054

   (7R)-3-methyl-8-oxo-7-[[(2R)-2-phenyl-2-(5-propan-2-yl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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: 506.68

Molecular Weight (Monoisotopic): 506.1116

AlogP: 2.45

#Rotatable Bonds: 6

Polar Surface Area: 93.19

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.45

CX Basic pKa: 2.18

CX LogP: 2.57

CX LogD: -0.60

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.47

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays