NA

ID: ALA4437656

Chembl Id: CHEMBL4437656

PubChem CID: 155512709

Max Phase: Preclinical

Molecular Formula: C49H55F9N8O12S

Molecular Weight: 809.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)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/C43H52N8O6S.3C2HF3O2/c44-28-33-6-8-34(9-7-33)29-45-42(54)38-26-31-10-14-36(15-11-31)46-40(52)18-20-50-22-24-51(25-23-50)21-19-41(53)47-37-16-12-32(13-17-37)27-39(43(55)48-38)49-58(56,57)30-35-4-2-1-3-5-35;3*3-2(4,5)1(6)7/h1-17,38-39,49H,18-30,44H2,(H,45,54)(H,46,52)(H,47,53)(H,48,55);3*(H,6,7)/t38-,39+;;;/m0.../s1

Standard InChI Key:  QLOXVUFMRHNZGS-LOTBSJHJSA-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: 809.01

Molecular Weight (Monoisotopic): 808.3731

AlogP: 2.51

#Rotatable Bonds: 8

Polar Surface Area: 195.07

Molecular Species: BASE

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.88

CX Basic pKa: 9.50

CX LogP: 1.38

CX LogD: -0.55

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.16

Np Likeness Score: -0.19

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