ID: ALA5287333

Max Phase: Preclinical

Molecular Formula: C74H102N20O18S3

Molecular Weight: 1655.95

Representations

Canonical SMILES:  CC(=O)NC1CSCc2cc3cc(c2)CSC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]cn2)NCC(C)NC(=O)C(CSC3)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCN2C(=O)C(Cc2ccccc2)NC(=O)C(CO)NC1=O

Standard InChI:  InChI=1S/C74H102N20O18S3/c1-38(2)21-51-67(107)93-72(61(76)101)115-34-45-23-43-22-44(24-45)33-114-36-57(69(109)83-39(3)29-81-50(27-46-30-79-37-82-46)64(104)86-49(16-17-59(75)98)63(103)88-53(28-60(99)100)66(106)87-51)92-62(102)48(11-8-19-80-74(77)78)85-65(105)52(25-42-12-14-47(97)15-13-42)89-71(111)58-18-20-94(58)73(112)54(26-41-9-6-5-7-10-41)90-68(108)55(31-95)91-70(110)56(35-113-32-43)84-40(4)96/h5-7,9-10,12-15,22-24,30,37-39,48-58,72,81,95,97H,8,11,16-21,25-29,31-36H2,1-4H3,(H2,75,98)(H2,76,101)(H,79,82)(H,83,109)(H,84,96)(H,85,105)(H,86,104)(H,87,106)(H,88,103)(H,89,111)(H,90,108)(H,91,110)(H,92,102)(H,93,107)(H,99,100)(H4,77,78,80)

Standard InChI Key:  NATBJNOLJXJRBB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1655.95

Molecular Weight (Monoisotopic): 1654.6843

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Xie Z, Li Z, Shao Y, Liao C..  (2020)  Discovery and development of plasma kallikrein inhibitors for multiple diseases.,  190  [PMID:32066009] [10.1016/j.ejmech.2020.112137]

Source

Source(1):

• Scientific Literature