NA

ID: ALA4476141

Chembl Id: CHEMBL4476141

PubChem CID: 155538439

Max Phase: Preclinical

Molecular Formula: C48H52F9N9O12S

Molecular Weight: 807.98

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](NS(=O)(=O)c4ccccc4)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/C42H49N9O6S.3C2HF3O2/c43-40(44)32-12-6-31(7-13-32)28-45-41(54)36-26-29-8-14-33(15-9-29)46-38(52)18-20-50-22-24-51(25-23-50)21-19-39(53)47-34-16-10-30(11-17-34)27-37(42(55)48-36)49-58(56,57)35-4-2-1-3-5-35;3*3-2(4,5)1(6)7/h1-17,36-37,49H,18-28H2,(H3,43,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55);3*(H,6,7)/t36-,37+;;;/m0.../s1

Standard InChI Key:  GUZDUMGZMCJBMI-JYFAEEROSA-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: 807.98

Molecular Weight (Monoisotopic): 807.3527

AlogP: 2.19

#Rotatable Bonds: 7

Polar Surface Area: 218.92

Molecular Species: BASE

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.12

CX Basic pKa: 11.34

CX LogP: 1.65

CX LogD: -1.04

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.11

Np Likeness Score: -0.21

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