NA

ID: ALA4466850

Chembl Id: CHEMBL4466850

PubChem CID: 155531991

Max Phase: Preclinical

Molecular Formula: C42H49F9N10O12S

Molecular Weight: 746.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)S(=O)(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CN2CCN(CC2)CC(=O)Nc2ccc(cc2)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)NC1=O.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/C36H46N10O6S.3C2HF3O2/c1-44(2)53(51,52)43-31-20-25-7-13-29(14-8-25)41-33(48)23-46-17-15-45(16-18-46)22-32(47)40-28-11-5-24(6-12-28)19-30(42-36(31)50)35(49)39-21-26-3-9-27(10-4-26)34(37)38;3*3-2(4,5)1(6)7/h3-14,30-31,43H,15-23H2,1-2H3,(H3,37,38)(H,39,49)(H,40,47)(H,41,48)(H,42,50);3*(H,6,7)/t30-,31+;;;/m0.../s1

Standard InChI Key:  MQNIOWXLEYXPOK-SALRHSCXSA-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: 746.89

Molecular Weight (Monoisotopic): 746.3323

AlogP: -0.17

#Rotatable Bonds: 7

Polar Surface Area: 222.16

Molecular Species: BASE

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.77

CX Basic pKa: 11.33

CX LogP: -0.93

CX LogD: -2.74

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.13

Np Likeness Score: -0.15

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