ID: ALA1728310

Max Phase: Preclinical

Molecular Formula: C21H25N3O4S

Molecular Weight: 415.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)Cc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C(N)=O)C(C)(C)N1

Standard InChI:  InChI=1S/C21H25N3O4S/c1-20(2)10-12-15(17(22)25)19(29-16(12)21(3,4)24-20)23-18(26)11-5-6-13-14(9-11)28-8-7-27-13/h5-6,9,24H,7-8,10H2,1-4H3,(H2,22,25)(H,23,26)

Standard InChI Key:  SFFCHJXKFSFBDD-UHFFFAOYSA-N

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

Properties

Molecular Weight: 415.52

Molecular Weight (Monoisotopic): 415.1566

AlogP: 3.03

#Rotatable Bonds: 3

Polar Surface Area: 102.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.73

CX Basic pKa: 8.16

CX LogP: 3.15

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.72

Np Likeness Score: -1.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays