ID: ALA5175252

Max Phase: Preclinical

Molecular Formula: C43H74N14O9S2

Molecular Weight: 995.29

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](CSSCCN)C(=O)O

Standard InChI:  InChI=1S/C43H74N14O9S2/c1-5-25(4)34(39(63)54-30(21-24(2)3)36(60)55-32(41(65)66)23-68-67-20-16-44)56-37(61)31(22-26-12-14-27(58)15-13-26)53-38(62)33-11-8-19-57(33)40(64)29(10-7-18-51-43(48)49)52-35(59)28(45)9-6-17-50-42(46)47/h12-15,24-25,28-34,58H,5-11,16-23,44-45H2,1-4H3,(H,52,59)(H,53,62)(H,54,63)(H,55,60)(H,56,61)(H,65,66)(H4,46,47,50)(H4,48,49,51)/t25-,28-,29-,30-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  NNUWMQVRIRHDOH-JDQHVGNYSA-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: 995.29

Molecular Weight (Monoisotopic): 994.5205

AlogP: -1.28

#Rotatable Bonds: 31

Polar Surface Area: 399.18

Molecular Species: ZWITTERION

HBA: 14

HBD: 15

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 19

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.59

CX Basic pKa: 11.62

CX LogP: -5.74

CX LogD: -8.60

Aromatic Rings: 1

Heavy Atoms: 68

QED Weighted: 0.02

Np Likeness Score: 0.18

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