NA

ID: ALA4571212

Chembl Id: CHEMBL4571212

PubChem CID: 155562968

Max Phase: Preclinical

Molecular Formula: C46H48F9N9O12S

Molecular Weight: 779.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)c3ccccc3)C(=O)N2)cc1.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/C40H45N9O6S.3C2HF3O2/c41-38(42)30-12-6-29(7-13-30)24-43-39(52)34-22-27-8-14-31(15-9-27)44-36(50)25-48-18-20-49(21-19-48)26-37(51)45-32-16-10-28(11-17-32)23-35(40(53)46-34)47-56(54,55)33-4-2-1-3-5-33;3*3-2(4,5)1(6)7/h1-17,34-35,47H,18-26H2,(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:  KTEFKNQNVXYIRI-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: 779.92

Molecular Weight (Monoisotopic): 779.3214

AlogP: 1.41

#Rotatable Bonds: 7

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: 10.12

CX Basic pKa: 11.34

CX LogP: 1.18

CX LogD: -0.71

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.11

Np Likeness Score: -0.26

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