(11S,14R)-N-(4-Carbamimidoylbenzyl)-3,7,13-trioxo-14-(3-phenylpropanamido)-2,8,12-triaza-5(1,4)-piperazina-1,9(1,4)-dibenzenacyclopentadecaphane-11-carboxamide Tris(trifluoroacetic acid)

ID: ALA4577240

Chembl Id: CHEMBL4577240

PubChem CID: 155554082

Max Phase: Preclinical

Molecular Formula: C47H51F6N9O9

Molecular Weight: 771.92

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](NC(=O)CCc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C43H49N9O5.2C2HF3O2/c44-41(45)33-13-6-32(7-14-33)26-46-42(56)36-24-30-8-15-34(16-9-30)47-39(54)27-51-20-22-52(23-21-51)28-40(55)48-35-17-10-31(11-18-35)25-37(43(57)50-36)49-38(53)19-12-29-4-2-1-3-5-29;2*3-2(4,5)1(6)7/h1-11,13-18,36-37H,12,19-28H2,(H3,44,45)(H,46,56)(H,47,54)(H,48,55)(H,49,53)(H,50,57);2*(H,6,7)/t36-,37+;;/m0../s1

Standard InChI Key:  MQDLMPVZWKXFOG-NYZPMSFKSA-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: 771.92

Molecular Weight (Monoisotopic): 771.3857

AlogP: 2.18

#Rotatable Bonds: 8

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: 11.95

CX Basic pKa: 11.35

CX LogP: 1.92

CX LogD: -0.14

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.10

Np Likeness Score: -0.08

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