ID: ALA4450993

Max Phase: Preclinical

Molecular Formula: C71H92N14O20S2

Molecular Weight: 1525.73

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)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](Cc1ccccc1)C(=O)N2

Standard InChI:  InChI=1S/C71H92N14O20S2/c1-4-38(2)58-68(102)81-51-37-107-106-36-50(80-61(95)45(30-40-14-7-5-8-15-40)74-55(88)34-72-60(94)47(33-57(91)92)77-66(100)52-18-11-27-83(52)70(104)48(78-65(51)99)32-41-16-9-6-10-17-41)64(98)73-39(3)59(93)76-46(31-42-21-23-43(87)24-22-42)62(96)79-49(35-86)63(97)75-44(25-26-56(89)90)69(103)85-29-13-20-54(85)71(105)84-28-12-19-53(84)67(101)82-58/h5-10,14-17,21-24,38-39,44-54,58,86-87H,4,11-13,18-20,25-37H2,1-3H3,(H,72,94)(H,73,98)(H,74,88)(H,75,97)(H,76,93)(H,77,100)(H,78,99)(H,79,96)(H,80,95)(H,81,102)(H,82,101)(H,89,90)(H,91,92)/t38-,39-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1

Standard InChI Key:  RERFKFYMYKTFND-DCTWAECPSA-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: 1525.73

Molecular Weight (Monoisotopic): 1524.6054

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