NA

ID: ALA4466116

Chembl Id: CHEMBL4466116

PubChem CID: 155531811

Max Phase: Preclinical

Molecular Formula: C52H58F9N9O11

Molecular Weight: 814.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC(=O)CCCc4ccccc4)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/C46H55N9O5.3C2HF3O2/c47-44(48)36-15-9-35(10-16-36)31-49-45(59)39-29-33-11-17-37(18-12-33)50-42(57)21-23-54-25-27-55(28-26-54)24-22-43(58)51-38-19-13-34(14-20-38)30-40(46(60)53-39)52-41(56)8-4-7-32-5-2-1-3-6-32;3*3-2(4,5)1(6)7/h1-3,5-6,9-20,39-40H,4,7-8,21-31H2,(H3,47,48)(H,49,59)(H,50,57)(H,51,58)(H,52,56)(H,53,60);3*(H,6,7)/t39-,40+;;;/m0.../s1

Standard InChI Key:  QELHFWJQCDDNQW-CQAYMILNSA-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: 814.00

Molecular Weight (Monoisotopic): 813.4326

AlogP: 3.35

#Rotatable Bonds: 9

Polar Surface Area: 201.85

Molecular Species: BASE

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.97

CX Basic pKa: 11.36

CX LogP: 2.86

CX LogD: -0.02

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.10

Np Likeness Score: -0.04

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