US8785477, 26

ID: ALA3665968

PubChem CID: 76167959

Max Phase: Preclinical

Molecular Formula: C24H26F3N3O4S

Molecular Weight: 509.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(C(=O)N2CC3CCN(C(=O)CC(N)Cc4cc(F)c(F)cc4F)C3C2)c1

Standard InChI:  InChI=1S/C24H26F3N3O4S/c1-35(33,34)18-4-2-3-14(8-18)24(32)29-12-15-5-6-30(22(15)13-29)23(31)10-17(28)7-16-9-20(26)21(27)11-19(16)25/h2-4,8-9,11,15,17,22H,5-7,10,12-13,28H2,1H3

Standard InChI Key:  USIYDIOPKBFAMU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3665968

   3-Amino-1-[5-(3-methylsulfonylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

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: 509.55

Molecular Weight (Monoisotopic): 509.1596

AlogP: 2.14

#Rotatable Bonds: 6

Polar Surface Area: 100.78

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.78

CX LogP: 1.12

CX LogD: -0.27

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.60

Np Likeness Score: -1.35

References

1.  (2014)  Hexahydropyrrolo[3,4-b]pyrrole derivatives, preparation methods and pharmaceutical uses thereof, 

Source

Source(1):

• BindingDB Database