ID: ALA252619

Max Phase: Preclinical

Molecular Formula: C22H23N3O5S4

Molecular Weight: 537.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)CS(C)(=O)=O)c1

Standard InChI:  InChI=1S/C22H23N3O5S4/c1-13-6-4-9-16(25-19(26)12-33(3,27)28)20(13)14-7-5-8-15(10-14)34(29,30)18-11-17(21(23)24)32-22(18)31-2/h4-11H,12H2,1-3H3,(H3,23,24)(H,25,26)

Standard InChI Key:  YXZFTTDBDFNQJY-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: 537.71

Molecular Weight (Monoisotopic): 537.0521

AlogP: 3.55

#Rotatable Bonds: 8

Polar Surface Area: 147.25

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.18

CX Basic pKa: 7.81

CX LogP: 2.56

CX LogD: 2.24

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -1.21

References

1. Travins JM, Ali F, Huang H, Ballentine SK, Khalil E, Hufnagel HR, Pan W, Gushue J, Leonard K, Bone RF, Soll RM, DesJarlais RL, Crysler CS, Ninan N, Kirkpatrick J, Cummings MD, Huebert N, Molloy CJ, Gaul M, Tomczuk BE, Subasinghe NL..  (2008)  Biphenylsulfonyl-thiophene-carboxamidine inhibitors of the complement component C1s.,  18  (5): [PMID:18242991] [10.1016/j.bmcl.2008.01.064]

Source

Source(1):

• Scientific Literature