ID: ALA5199274

Max Phase: Preclinical

Molecular Formula: C37H63N13O8S2

Molecular Weight: 882.13

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CSSCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C37H63N13O8S2/c1-21(2)18-27(35(57)58)48-32(54)28(20-60-59-17-13-38)49-31(53)26(19-22-9-11-23(51)12-10-22)47-33(55)29-8-5-16-50(29)34(56)25(7-4-15-45-37(42)43)46-30(52)24(39)6-3-14-44-36(40)41/h9-12,21,24-29,51H,3-8,13-20,38-39H2,1-2H3,(H,46,52)(H,47,55)(H,48,54)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t24-,25-,26-,27-,28-,29-/m0/s1

Standard InChI Key:  WJHYZVLIJGURQS-AQRCPPRCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 882.13

Molecular Weight (Monoisotopic): 881.4364

AlogP: -1.81

#Rotatable Bonds: 27

Polar Surface Area: 370.08

Molecular Species: ZWITTERION

HBA: 13

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 18

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.77

CX Basic pKa: 11.65

CX LogP: -6.54

CX LogD: -9.40

Aromatic Rings: 1

Heavy Atoms: 60

QED Weighted: 0.02

Np Likeness Score: 0.21

References

1. Einsiedel J, Schmidt MF, Hübner H, Gmeiner P..  (2022)  Development of disulfide-functionalized peptides covalently binding G protein-coupled receptors.,  61  [PMID:35334449] [10.1016/j.bmc.2022.116720]

Source

Source(1):

• Scientific Literature