ID: ALA1819558

Max Phase: Preclinical

Molecular Formula: C44H69N13O11S2

Molecular Weight: 1020.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=O)CC[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)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)NC1=O

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

Standard InChI Key:  JIPGMLWOBLXPMK-PFCVTPPASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

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