NA

ID: ALA4549153

Chembl Id: CHEMBL4549153

PubChem CID: 155548907

Max Phase: Preclinical

Molecular Formula: C46H49F6N9O9

Molecular Weight: 757.90

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)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C42H47N9O5.2C2HF3O2/c43-40(44)32-12-6-31(7-13-32)25-45-41(55)35-22-29-8-14-33(15-9-29)46-38(53)26-50-18-20-51(21-19-50)27-39(54)47-34-16-10-30(11-17-34)23-36(42(56)49-35)48-37(52)24-28-4-2-1-3-5-28;2*3-2(4,5)1(6)7/h1-17,35-36H,18-27H2,(H3,43,44)(H,45,55)(H,46,53)(H,47,54)(H,48,52)(H,49,56);2*(H,6,7)/t35-,36+;;/m0../s1

Standard InChI Key:  SOOWAQPZCMMZQQ-RXMGXJPNSA-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: 757.90

Molecular Weight (Monoisotopic): 757.3700

AlogP: 1.79

#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: 11.92

CX Basic pKa: 11.34

CX LogP: 1.46

CX LogD: -0.58

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.11

Np Likeness Score: -0.11

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