NA

ID: ALA4591922

Chembl Id: CHEMBL4591922

PubChem CID: 155568484

Max Phase: Preclinical

Molecular Formula: C46H56F9N9O12S

Molecular Weight: 787.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCS(=O)(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC1=O)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C40H53N9O6S.3C2HF3O2/c1-2-3-24-56(54,55)47-35-26-29-8-14-33(15-9-29)45-37(51)17-19-49-22-20-48(21-23-49)18-16-36(50)44-32-12-6-28(7-13-32)25-34(46-40(35)53)39(52)43-27-30-4-10-31(11-5-30)38(41)42;3*3-2(4,5)1(6)7/h4-15,34-35,47H,2-3,16-27H2,1H3,(H3,41,42)(H,43,52)(H,44,50)(H,45,51)(H,46,53);3*(H,6,7)/t34-,35+;;;/m0.../s1

Standard InChI Key:  CVYCWIYEJYWSJB-GXPAHXHVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 787.99

Molecular Weight (Monoisotopic): 787.3840

AlogP: 1.93

#Rotatable Bonds: 9

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: 9.34

CX Basic pKa: 11.35

CX LogP: 1.08

CX LogD: -1.36

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.12

Np Likeness Score: -0.12

References

1. Hinkes S, Wuttke A, Saupe SM, Ivanova T, Wagner S, Knörlein A, Heine A, Klebe G, Steinmetzer T..  (2016)  Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines.,  59  (13): [PMID:27280436] [10.1021/acs.jmedchem.6b00606]

Source

Source(1):

• Scientific Literature