ID: ALA5184967

Max Phase: Preclinical

Molecular Formula: C44H76N14O9S2

Molecular Weight: 1009.31

Representations

Canonical SMILES:  CC[C@H](C)[C@H](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)N[C@@H](CC(C)C)C(=O)N[C@H](CCSSCCN)C(=O)O

Standard InChI:  InChI=1S/C44H76N14O9S2/c1-5-26(4)35(40(64)56-32(23-25(2)3)37(61)54-31(42(66)67)16-21-68-69-22-17-45)57-38(62)33(24-27-12-14-28(59)15-13-27)55-39(63)34-11-8-20-58(34)41(65)30(10-7-19-52-44(49)50)53-36(60)29(46)9-6-18-51-43(47)48/h12-15,25-26,29-35,59H,5-11,16-24,45-46H2,1-4H3,(H,53,60)(H,54,61)(H,55,63)(H,56,64)(H,57,62)(H,66,67)(H4,47,48,51)(H4,49,50,52)/t26-,29-,30-,31+,32-,33-,34-,35-/m0/s1

Standard InChI Key:  VNHDPTUIKMSTOI-AODXPARNSA-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: 1009.31

Molecular Weight (Monoisotopic): 1008.5361

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. 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