ID: ALA4592765

Max Phase: Preclinical

Molecular Formula: C70H98N18O21S2

Molecular Weight: 1591.79

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C70H98N18O21S2/c1-3-36(2)56-66(106)84-48-35-111-110-34-47(83-58(98)40(13-7-25-74-70(72)73)76-53(92)32-75-57(97)44(31-55(95)96)80-64(104)49-14-8-26-86(49)68(108)45(81-63(48)103)30-37-11-5-4-6-12-37)62(102)77-41(21-23-52(71)91)59(99)79-43(29-38-17-19-39(90)20-18-38)60(100)82-46(33-89)61(101)78-42(22-24-54(93)94)67(107)88-28-10-16-51(88)69(109)87-27-9-15-50(87)65(105)85-56/h4-6,11-12,17-20,36,40-51,56,89-90H,3,7-10,13-16,21-35H2,1-2H3,(H2,71,91)(H,75,97)(H,76,92)(H,77,102)(H,78,101)(H,79,99)(H,80,104)(H,81,103)(H,82,100)(H,83,98)(H,84,106)(H,85,105)(H,93,94)(H,95,96)(H4,72,73,74)/t36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1

Standard InChI Key:  HQIKQQKBLGAORR-RJDIWARKSA-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: 1591.79

Molecular Weight (Monoisotopic): 1590.6595

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