NA

ID: ALA4443405

Chembl Id: CHEMBL4443405

PubChem CID: 155516565

Max Phase: Preclinical

Molecular Formula: C45H62F9N11O12S

Molecular Weight: 810.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)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/C39H59N11O6S.3C2HF3O2/c40-39(41)43-19-5-4-18-42-37(53)33-26-28-8-12-30(13-9-28)44-35(51)16-20-49-22-24-50(25-23-49)21-17-36(52)45-31-14-10-29(11-15-31)27-34(38(54)46-33)48-57(55,56)47-32-6-2-1-3-7-32;3*3-2(4,5)1(6)7/h8-15,32-34,47-48H,1-7,16-27H2,(H,42,53)(H,44,51)(H,45,52)(H,46,54)(H4,40,41,43);3*(H,6,7)/t33-,34+;;;/m0.../s1

Standard InChI Key:  OYDZYOXSRLAULW-MDCYEDDYSA-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: 810.04

Molecular Weight (Monoisotopic): 809.4370

AlogP: 0.75

#Rotatable Bonds: 10

Polar Surface Area: 242.98

Molecular Species: BASE

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.32

CX Basic pKa: 12.20

CX LogP: 0.00

CX LogD: -2.47

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.09

Np Likeness Score: 0.07

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