ID: ALA4471031

Max Phase: Preclinical

Molecular Formula: C70H98N14O20S2

Molecular Weight: 1519.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2

Standard InChI:  InChI=1S/C70H98N14O20S2/c1-6-9-18-42-59(93)78-48-35-105-106-36-49(64(98)76-46(30-39-16-11-10-12-17-39)68(102)82-26-13-19-50(82)65(99)75-44(31-54(88)89)58(92)71-33-53(87)72-42)79-67(101)56(37(4)7-2)80-66(100)51-20-14-27-83(51)69(103)52-21-15-28-84(52)70(104)57(38(5)8-3)81-62(96)47(34-85)77-60(94)43(29-40-22-24-41(86)25-23-40)73-61(95)45(32-55(90)91)74-63(48)97/h10-12,16-17,22-25,37-38,42-52,56-57,85-86H,6-9,13-15,18-21,26-36H2,1-5H3,(H,71,92)(H,72,87)(H,73,95)(H,74,97)(H,75,99)(H,76,98)(H,77,94)(H,78,93)(H,79,101)(H,80,100)(H,81,96)(H,88,89)(H,90,91)/t37-,38-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1

Standard InChI Key:  JFKPPJJHRAVQAD-RKCRLKBVSA-N

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

Properties

Molecular Weight: 1519.77

Molecular Weight (Monoisotopic): 1518.6523

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. 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