ID: ALA4467467

Max Phase: Preclinical

Molecular Formula: C68H93N17O19S2

Molecular Weight: 1516.73

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CO)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/C68H93N17O19S2/c1-5-33(3)54-64(100)79-47-32-106-105-31-46(80-65(101)55(34(4)87)81-53(91)29-72-56(92)42(26-51(69)89)75-62(98)48-14-9-21-83(48)67(103)44(27-52(70)90)77-61(47)97)60(96)74-41(24-35-17-19-37(88)20-18-35)58(94)73-39(6-2)57(93)78-45(30-86)59(95)76-43(25-36-28-71-40-13-8-7-12-38(36)40)66(102)85-23-11-16-50(85)68(104)84-22-10-15-49(84)63(99)82-54/h7-8,12-13,17-20,28,33-34,39,41-50,54-55,71,86-88H,5-6,9-11,14-16,21-27,29-32H2,1-4H3,(H2,69,89)(H2,70,90)(H,72,92)(H,73,94)(H,74,96)(H,75,98)(H,76,95)(H,77,97)(H,78,93)(H,79,100)(H,80,101)(H,81,91)(H,82,99)/t33-,34+,39?,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-/m0/s1

Standard InChI Key:  OIQCSCPPIXQNFL-GZFAIVQDSA-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: 1516.73

Molecular Weight (Monoisotopic): 1515.6275

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. Tian S, Swedberg JE, Li CY, Craik DJ, de Veer SJ..  (2019)  Iterative Optimization of the Cyclic Peptide SFTI-1 Yields Potent Inhibitors of Neutrophil Proteinase 3.,  10  (8): [PMID:31413811] [10.1021/acsmedchemlett.9b00253]

Source

Source(1):

• Scientific Literature