ID: ALA1817755

Max Phase: Preclinical

Molecular Formula: C44H69N13O11S2

Molecular Weight: 1020.25

Molecule Type: Protein

Representations

Canonical SMILES:  CCCNCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C44H69N13O11S2/c1-4-15-49-16-9-13-27(38(62)50-21-35(48)60)51-42(66)32-14-10-17-57(32)44(68)31-23-70-69-22-26(45)37(61)52-28(18-25-11-7-6-8-12-25)41(65)56-36(24(3)5-2)43(67)54-30(20-34(47)59)39(63)53-29(19-33(46)58)40(64)55-31/h6-8,11-12,24,26-32,36,49H,4-5,9-10,13-23,45H2,1-3H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,50,62)(H,51,66)(H,52,61)(H,53,63)(H,54,67)(H,55,64)(H,56,65)/t24-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1

Standard InChI Key:  POXRMCHOCLKQPT-PFCVTPPASA-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: 1020.25

Molecular Weight (Monoisotopic): 1019.4681

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