ID: ALA4593335

Max Phase: Preclinical

Molecular Formula: C70H99N15O19S2

Molecular Weight: 1518.78

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(N)=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/C70H99N15O19S2/c1-6-9-18-42-59(93)79-48-35-105-106-36-49(64(98)77-46(30-39-16-11-10-12-17-39)68(102)83-26-13-19-50(83)65(99)76-45(32-55(90)91)58(92)72-33-54(89)73-42)80-67(101)56(37(4)7-2)81-66(100)51-20-14-27-84(51)69(103)52-21-15-28-85(52)70(104)57(38(5)8-3)82-62(96)47(34-86)78-60(94)43(29-40-22-24-41(87)25-23-40)74-61(95)44(31-53(71)88)75-63(48)97/h10-12,16-17,22-25,37-38,42-52,56-57,86-87H,6-9,13-15,18-21,26-36H2,1-5H3,(H2,71,88)(H,72,92)(H,73,89)(H,74,95)(H,75,97)(H,76,99)(H,77,98)(H,78,94)(H,79,93)(H,80,101)(H,81,100)(H,82,96)(H,90,91)/t37-,38-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1

Standard InChI Key:  MCPATVGLCWOMLZ-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: 1518.78

Molecular Weight (Monoisotopic): 1517.6683

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