ID: ALA4546815

Max Phase: Preclinical

Molecular Formula: C73H96N14O20S2

Molecular Weight: 1553.78

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](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)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/C73H96N14O20S2/c1-5-39(3)59-70(104)82-52-38-109-108-37-51(81-62(96)45(30-41-16-9-7-10-17-41)75-56(90)35-74-61(95)47(33-57(91)92)78-68(102)53-20-13-27-85(53)71(105)49(79-67(52)101)32-42-18-11-8-12-19-42)66(100)77-48(34-58(93)94)64(98)76-46(31-43-23-25-44(89)26-24-43)63(97)80-50(36-88)65(99)84-60(40(4)6-2)73(107)87-29-15-22-55(87)72(106)86-28-14-21-54(86)69(103)83-59/h7-12,16-19,23-26,39-40,45-55,59-60,88-89H,5-6,13-15,20-22,27-38H2,1-4H3,(H,74,95)(H,75,90)(H,76,98)(H,77,100)(H,78,102)(H,79,101)(H,80,97)(H,81,96)(H,82,104)(H,83,103)(H,84,99)(H,91,92)(H,93,94)/t39-,40-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,59-,60-/m0/s1

Standard InChI Key:  VZYJWEAYQYFXEV-YJWARTHSSA-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: 1553.78

Molecular Weight (Monoisotopic): 1552.6367

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