ID: ALA1817770

Max Phase: Preclinical

Molecular Formula: C44H75N13O11S2

Molecular Weight: 1026.30

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C44H75N13O11S2/c1-5-24(4)36-43(67)54-30(19-34(47)59)39(63)53-29(18-33(46)58)40(64)55-31(22-70-69-21-26(45)37(61)52-28(41(65)56-36)17-25-11-7-6-8-12-25)44(68)57-16-10-14-32(57)42(66)51-27(13-9-15-49-23(2)3)38(62)50-20-35(48)60/h23-32,36,49H,5-22,45H2,1-4H3,(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:  NFQFRZAPYXSCKL-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: 1026.30

Molecular Weight (Monoisotopic): 1025.5150

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