ID: ALA1817756

Max Phase: Preclinical

Molecular Formula: C43H69N13O12S2

Molecular Weight: 1024.24

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccco2)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](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C43H69N13O12S2/c1-5-23(4)35-42(66)51-27(12-13-32(45)57)38(62)53-29(18-33(46)58)39(63)54-30(21-70-69-20-25(44)36(60)52-28(40(64)55-35)17-24-9-8-16-68-24)43(67)56-15-7-11-31(56)41(65)50-26(10-6-14-48-22(2)3)37(61)49-19-34(47)59/h8-9,16,22-23,25-31,35,48H,5-7,10-15,17-21,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,49,61)(H,50,65)(H,51,66)(H,52,60)(H,53,62)(H,54,63)(H,55,64)/t23-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1

Standard InChI Key:  KGNKNMVBIGDPEV-GHDRINTISA-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: 1024.24

Molecular Weight (Monoisotopic): 1023.4630

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