ID: ALA4470455

Max Phase: Preclinical

Molecular Formula: C57H90N16O19S2

Molecular Weight: 1367.57

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](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](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/C57H90N16O19S2/c1-8-25(3)41-52(87)65-33-23-93-94-24-34(66-54(89)43(28(6)75)67-40(79)21-60-46(81)30(19-38(58)77)62-50(85)35-13-10-16-71(35)55(90)31(20-39(59)78)63-48(33)83)49(84)70-44(29(7)76)53(88)61-27(5)45(80)64-32(22-74)47(82)69-42(26(4)9-2)57(92)73-18-12-15-37(73)56(91)72-17-11-14-36(72)51(86)68-41/h25-37,41-44,74-76H,8-24H2,1-7H3,(H2,58,77)(H2,59,78)(H,60,81)(H,61,88)(H,62,85)(H,63,83)(H,64,80)(H,65,87)(H,66,89)(H,67,79)(H,68,86)(H,69,82)(H,70,84)/t25-,26-,27-,28+,29+,30-,31-,32-,33-,34-,35-,36-,37-,41-,42-,43-,44-/m0/s1

Standard InChI Key:  HHPUHWFCSGFBPE-IVLCIVNKSA-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: 1367.57

Molecular Weight (Monoisotopic): 1366.6010

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