ID: ALA1819541

Max Phase: Preclinical

Molecular Formula: C42H65N13O12S2

Molecular Weight: 1008.19

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C42H65N13O12S2/c1-3-21(2)34-41(66)50-26(12-13-31(45)57)37(62)52-28(17-32(46)58)38(63)53-29(20-69-68-19-24(44)35(60)51-27(39(64)54-34)16-22-8-10-23(56)11-9-22)42(67)55-15-5-7-30(55)40(65)49-25(6-4-14-43)36(61)48-18-33(47)59/h8-11,21,24-30,34,56H,3-7,12-20,43-44H2,1-2H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,65)(H,50,66)(H,51,60)(H,52,62)(H,53,63)(H,54,64)/t21-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1

Standard InChI Key:  BSNMLIXURUHBQK-BQGUCLBMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1008.19

Molecular Weight (Monoisotopic): 1007.4317

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. Wisniewski K, Galyean R, Tariga H, Alagarsamy S, Croston G, Heitzmann J, Kohan A, Wisniewska H, Laporte R, Rivière PJ, Schteingart CD..  (2011)  New, potent, selective, and short-acting peptidic V1a receptor agonists.,  54  (13): [PMID:21688787] [10.1021/jm200278m]

Source

Source(1):

• Scientific Literature