ID: ALA4462421

Max Phase: Preclinical

Molecular Formula: C70H100N18O19S2

Molecular Weight: 1561.81

Molecule Type: Unknown

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](CC(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/C70H100N18O19S2/c1-5-36(3)55-66(104)83-48-35-109-108-34-47(82-58(96)41(16-10-24-74-70(72)73)76-53(92)32-75-57(95)44(31-54(93)94)79-64(102)49-17-11-25-86(49)67(105)45(80-63(48)101)29-38-14-8-7-9-15-38)62(100)78-43(30-52(71)91)60(98)77-42(28-39-20-22-40(90)23-21-39)59(97)81-46(33-89)61(99)85-56(37(4)6-2)69(107)88-27-13-19-51(88)68(106)87-26-12-18-50(87)65(103)84-55/h7-9,14-15,20-23,36-37,41-51,55-56,89-90H,5-6,10-13,16-19,24-35H2,1-4H3,(H2,71,91)(H,75,95)(H,76,92)(H,77,98)(H,78,100)(H,79,102)(H,80,101)(H,81,97)(H,82,96)(H,83,104)(H,84,103)(H,85,99)(H,93,94)(H4,72,73,74)/t36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-/m0/s1

Standard InChI Key:  GQCVSASBEZIBIU-XGXQEQFDSA-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: 1561.81

Molecular Weight (Monoisotopic): 1560.6854

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