ID: ALA5284671

Max Phase: Preclinical

Molecular Formula: C82H115N27O19S3

Molecular Weight: 1879.19

Representations

Canonical SMILES:  CC(N)C(=O)NC1CSCc2cc3cc(c2)CSC(C(=O)NC(C)C(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]cn2)NC(=O)C(C(C)O)NC(=O)C(CSC3)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C82H115N27O19S3/c1-39(83)66(115)105-59-36-129-33-44-24-45-26-46(25-44)35-131-79(78(127)96-40(2)65(86)114)108-73(122)55(27-43-15-17-49(111)18-16-43)101-72(121)57(30-63(85)113)102-70(119)54(19-20-62(84)112)100-71(120)56(29-48-32-91-38-95-48)103-77(126)64(42(4)110)107-75(124)60(37-130-34-45)106-69(118)52(12-7-21-92-81(87)88)98-67(116)41(3)97-76(125)61-14-9-23-109(61)80(128)58(28-47-31-94-51-11-6-5-10-50(47)51)104-68(117)53(99-74(59)123)13-8-22-93-82(89)90/h5-6,10-11,15-18,24-26,31-32,38-42,52-61,64,79,94,110-111H,7-9,12-14,19-23,27-30,33-37,83H2,1-4H3,(H2,84,112)(H2,85,113)(H2,86,114)(H,91,95)(H,96,127)(H,97,125)(H,98,116)(H,99,123)(H,100,120)(H,101,121)(H,102,119)(H,103,126)(H,104,117)(H,105,115)(H,106,118)(H,107,124)(H,108,122)(H4,87,88,92)(H4,89,90,93)

Standard InChI Key:  SJBURJCQSMMNIC-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: 1879.19

Molecular Weight (Monoisotopic): 1877.8025

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