ID: ALA2315242

Max Phase: Preclinical

Molecular Formula: C43H48F3N9O8S

Molecular Weight: 793.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C41H47N9O6S.C2HF3O2/c42-39(43)32-13-9-29(10-14-32)24-44-40(53)35-22-28-11-15-33(16-12-28)45-37(51)25-49-17-19-50(20-18-49)26-38(52)46-34-8-4-7-31(21-34)23-36(41(54)47-35)48-57(55,56)27-30-5-2-1-3-6-30;3-2(4,5)1(6)7/h1-16,21,35-36,48H,17-20,22-27H2,(H3,42,43)(H,44,53)(H,45,51)(H,46,52)(H,47,54);(H,6,7)/t35-,36+;/m0./s1

Standard InChI Key:  OSLGPDHWDMEVAV-LTJSBYPUSA-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: 793.95

Molecular Weight (Monoisotopic): 793.3370

AlogP: 1.55

#Rotatable Bonds: 8

Polar Surface Area: 218.92

Molecular Species: BASE

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.09

CX Basic pKa: 11.35

CX LogP: 1.04

CX LogD: -0.47

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.10

Np Likeness Score: -0.02

References

1. Saupe SM, Leubner S, Betz M, Klebe G, Steinmetzer T..  (2013)  Development of new cyclic plasmin inhibitors with excellent potency and selectivity.,  56  (3): [PMID:23294255] [10.1021/jm3012917]

Source

Source(1):

• Scientific Literature