ID: ALA4560512

Max Phase: Preclinical

Molecular Formula: C78H100N16O19S2

Molecular Weight: 1629.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC1NC(=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](Cc3ccc(O)cc3)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](Cc1ccc(-c3ccccc3)cc1)C(=O)N2

Standard InChI:  InChI=1S/C78H100N16O19S2/c1-4-12-50-67(102)88-56(39-95)70(105)86-54(35-45-22-28-49(97)29-23-45)76(111)94-32-11-17-61(94)78(113)93-31-10-16-60(93)74(109)91-65(42(3)5-2)75(110)90-58-41-115-114-40-57(71(106)84-52(69(104)83-50)34-44-20-26-48(96)27-21-44)89-68(103)51(33-43-18-24-47(25-19-43)46-13-7-6-8-14-46)82-64(100)38-81-66(101)53(36-62(79)98)85-73(108)59-15-9-30-92(59)77(112)55(37-63(80)99)87-72(58)107/h6-8,13-14,18-29,42,50-61,65,95-97H,4-5,9-12,15-17,30-41H2,1-3H3,(H2,79,98)(H2,80,99)(H,81,101)(H,82,100)(H,83,104)(H,84,106)(H,85,108)(H,86,105)(H,87,107)(H,88,102)(H,89,103)(H,90,110)(H,91,109)/t42-,50?,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,65-/m0/s1

Standard InChI Key:  LRHBPVVPFQMQPP-GZBZYHQTSA-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: 1629.88

Molecular Weight (Monoisotopic): 1628.6792

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