NA

ID: ALA4472791

Chembl Id: CHEMBL4472791

PubChem CID: 155535907

Max Phase: Preclinical

Molecular Formula: C41H54N8O6

Molecular Weight: 754.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(CN)cc3)NC1=O)CC2

Standard InChI:  InChI=1S/C41H54N8O6/c1-41(2,3)55-40(54)47-35-25-29-10-14-33(15-11-29)45-37(51)17-19-49-22-20-48(21-23-49)18-16-36(50)44-32-12-8-28(9-13-32)24-34(46-39(35)53)38(52)43-27-31-6-4-30(26-42)5-7-31/h4-15,34-35H,16-27,42H2,1-3H3,(H,43,52)(H,44,50)(H,45,51)(H,46,53)(H,47,54)/t34-,35+/m0/s1

Standard InChI Key:  RPWFDWLGCJYSML-OIDHKYIRSA-N

Alternative Forms

1. Parent:

   

   ALA4472791

   ---

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: 754.93

Molecular Weight (Monoisotopic): 754.4166

AlogP: 2.91

#Rotatable Bonds: 5

Polar Surface Area: 187.23

Molecular Species: BASE

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.16

CX Basic pKa: 9.28

CX LogP: 2.35

CX LogD: -0.32

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.23

Np Likeness Score: -0.03

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