ID: ALA252203

Max Phase: Preclinical

Molecular Formula: C25H27N3O5S3

Molecular Weight: 545.71

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H27N3O5S3/c1-15-7-5-10-18(28-21(29)11-3-4-12-22(30)31)23(15)16-8-6-9-17(13-16)36(32,33)20-14-19(24(26)27)35-25(20)34-2/h5-10,13-14H,3-4,11-12H2,1-2H3,(H3,26,27)(H,28,29)(H,30,31)

Standard InChI Key:  RUBGVYPHZJSWTD-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: 545.71

Molecular Weight (Monoisotopic): 545.1113

AlogP: 5.15

#Rotatable Bonds: 11

Polar Surface Area: 150.41

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.13

CX Basic pKa: 7.83

CX LogP: 3.02

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.11

Np Likeness Score: -0.87

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