ID: ALA4590739

Max Phase: Preclinical

Molecular Formula: C68H93N17O23S2

Molecular Weight: 1580.72

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(O)cc3)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/C68H93N17O23S2/c1-34(87)54-64(105)77-41(27-36-15-17-37(88)18-16-36)58(99)79-44(31-86)59(100)75-40(20-22-52(92)93)65(106)85-26-8-14-49(85)67(108)84-25-7-13-48(84)62(103)74-39(19-21-51(90)91)57(98)80-45-32-109-110-33-46(61(102)82-54)81-56(97)38(11-5-23-71-68(69)70)73-50(89)30-72-55(96)42(29-53(94)95)76-63(104)47-12-6-24-83(47)66(107)43(78-60(45)101)28-35-9-3-2-4-10-35/h2-4,9-10,15-18,34,38-49,54,86-88H,5-8,11-14,19-33H2,1H3,(H,72,96)(H,73,89)(H,74,103)(H,75,100)(H,76,104)(H,77,105)(H,78,101)(H,79,99)(H,80,98)(H,81,97)(H,82,102)(H,90,91)(H,92,93)(H,94,95)(H4,69,70,71)/t34-,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,54+/m1/s1

Standard InChI Key:  XADHZGACMQLWMK-YLFKDTNTSA-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: 1580.72

Molecular Weight (Monoisotopic): 1579.6072

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