ID: ALA2315235

Max Phase: Preclinical

Molecular Formula: C45H52F3N9O8S

Molecular Weight: 822.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N[C@H](C(=O)NCc3ccc(C(=N)N)cc3)Cc3ccc(cc3)NC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C43H51N9O6S.C2HF3O2/c1-28-24-52-26-40(54)48-36-18-12-31(13-19-36)21-38(50-59(57,58)27-33-6-4-3-5-7-33)43(56)49-37(42(55)46-22-32-8-14-34(15-9-32)41(44)45)20-30-10-16-35(17-11-30)47-39(53)25-51(28)23-29(52)2;3-2(4,5)1(6)7/h3-19,28-29,37-38,50H,20-27H2,1-2H3,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56);(H,6,7)/t28-,29-,37-,38+;/m0./s1

Standard InChI Key:  ILXNFZFJPGWGAV-YBMCEFHMSA-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: 822.00

Molecular Weight (Monoisotopic): 821.3683

AlogP: 2.33

#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: 1.88

CX LogD: 0.34

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.10

Np Likeness Score: -0.23

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