ID: ALA5171551

Max Phase: Preclinical

Molecular Formula: C38H65N13O8S2

Molecular Weight: 896.15

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](CCSSCCN)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/C38H65N13O8S2/c1-22(2)20-29(36(58)59)50-32(54)26(13-18-60-61-19-14-39)47-33(55)28(21-23-9-11-24(52)12-10-23)49-34(56)30-8-5-17-51(30)35(57)27(7-4-16-46-38(43)44)48-31(53)25(40)6-3-15-45-37(41)42/h9-12,22,25-30,52H,3-8,13-21,39-40H2,1-2H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)(H,58,59)(H4,41,42,45)(H4,43,44,46)/t25-,26+,27-,28-,29-,30-/m0/s1

Standard InChI Key:  GJIFCEKRNNRBMK-CEIPDFQMSA-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: 896.15

Molecular Weight (Monoisotopic): 895.4520

AlogP: -1.42

#Rotatable Bonds: 28

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: 11.68

CX LogP: -6.25

CX LogD: -9.11

Aromatic Rings: 1

Heavy Atoms: 61

QED Weighted: 0.02

Np Likeness Score: 0.12

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