ID: ALA2315246

Max Phase: Preclinical

Molecular Formula: C44H50F3N9O8S

Molecular Weight: 807.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C42H49N9O6S.C2HF3O2/c43-40(44)33-13-7-31(8-14-33)25-45-41(54)36-23-29-9-15-34(16-10-29)46-38(52)26-50-19-4-20-51(22-21-50)27-39(53)47-35-17-11-30(12-18-35)24-37(42(55)48-36)49-58(56,57)28-32-5-2-1-3-6-32;3-2(4,5)1(6)7/h1-3,5-18,36-37,49H,4,19-28H2,(H3,43,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55);(H,6,7)/t36-,37+;/m0./s1

Standard InChI Key:  OHHHKFISAUMLDW-CZZGGHMTSA-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: 807.98

Molecular Weight (Monoisotopic): 807.3527

AlogP: 1.94

#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: 9.10

CX Basic pKa: 11.34

CX LogP: 1.10

CX LogD: -0.48

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: -0.21

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