NA

ID: ALA4519782

Chembl Id: CHEMBL4519782

PubChem CID: 155542229

Max Phase: Preclinical

Molecular Formula: C50H54F9N9O11

Molecular Weight: 785.95

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)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/C44H51N9O5.3C2HF3O2/c45-42(46)34-12-6-33(7-13-34)29-47-43(57)37-26-31-8-14-35(15-9-31)48-39(54)18-20-52-22-24-53(25-23-52)21-19-40(55)49-36-16-10-32(11-17-36)27-38(44(58)51-37)50-41(56)28-30-4-2-1-3-5-30;3*3-2(4,5)1(6)7/h1-17,37-38H,18-29H2,(H3,45,46)(H,47,57)(H,48,54)(H,49,55)(H,50,56)(H,51,58);3*(H,6,7)/t37-,38+;;;/m0.../s1

Standard InChI Key:  KSEAMKRYDHJDFB-BYQQZPSGSA-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: 785.95

Molecular Weight (Monoisotopic): 785.4013

AlogP: 2.57

#Rotatable Bonds: 7

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: 11.93

CX Basic pKa: 11.35

CX LogP: 1.95

CX LogD: -0.91

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.11

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