ID: ALA4095237

Max Phase: Preclinical

Molecular Formula: C60H96N16O19S2

Molecular Weight: 1409.66

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](CC(C)C)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/C60H96N16O19S2/c1-9-28(5)44-55(90)68-36-25-96-97-26-37(69-56(91)46(30(7)78)70-43(82)23-63-48(83)33(21-41(61)80)64-53(88)38-14-11-17-74(38)58(93)34(22-42(62)81)66-51(36)86)52(87)73-47(31(8)79)57(92)65-32(20-27(3)4)49(84)67-35(24-77)50(85)72-45(29(6)10-2)60(95)76-19-13-16-40(76)59(94)75-18-12-15-39(75)54(89)71-44/h27-40,44-47,77-79H,9-26H2,1-8H3,(H2,61,80)(H2,62,81)(H,63,83)(H,64,88)(H,65,92)(H,66,86)(H,67,84)(H,68,90)(H,69,91)(H,70,82)(H,71,89)(H,72,85)(H,73,87)/t28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,44-,45-,46-,47-/m0/s1

Standard InChI Key:  WENKWILGANDPAY-PMHOUCLDSA-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: 1409.66

Molecular Weight (Monoisotopic): 1408.6479

AlogP:

#Rotatable Bonds:

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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]

Source

Source(1):

• Scientific Literature