ID: ALA4074776

Max Phase: Preclinical

Molecular Formula: C63H94N16O20S2

Molecular Weight: 1459.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2

Standard InChI:  InChI=1S/C63H94N16O20S2/c1-7-29(3)47-58(94)71-39-27-100-101-28-40(72-59(95)49(31(5)81)73-46(86)25-66-51(87)36(23-44(64)84)67-56(92)41-12-9-19-77(41)61(97)37(24-45(65)85)69-54(39)90)55(91)76-50(32(6)82)60(96)68-35(22-33-15-17-34(83)18-16-33)52(88)70-38(26-80)53(89)75-48(30(4)8-2)63(99)79-21-11-14-43(79)62(98)78-20-10-13-42(78)57(93)74-47/h15-18,29-32,35-43,47-50,80-83H,7-14,19-28H2,1-6H3,(H2,64,84)(H2,65,85)(H,66,87)(H,67,92)(H,68,96)(H,69,90)(H,70,88)(H,71,94)(H,72,95)(H,73,86)(H,74,93)(H,75,89)(H,76,91)/t29-,30-,31+,32+,35-,36-,37-,38-,39-,40-,41-,42-,43-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  AQIIUWJCYOQHPS-XVBHSSBISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1459.67

Molecular Weight (Monoisotopic): 1458.6272

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. Swedberg JE, Li CY, de Veer SJ, Wang CK, Craik DJ..  (2017)  Design of Potent and Selective Cathepsin G Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold.,  60  (2): [PMID:28045523] [10.1021/acs.jmedchem.6b01509]

2. Li CY, Yap K, Swedberg JE, Craik DJ, de Veer SJ..  (2020)  Binding Loop Substitutions in the Cyclic Peptide SFTI-1 Generate Potent and Selective Chymase Inhibitors.,  63  (2): [PMID:31855419] [10.1021/acs.jmedchem.9b01811]

Source

Source(1):

• Scientific Literature