ID: ALA1819559

Max Phase: Preclinical

Molecular Formula: C46H73N13O11S2

Molecular Weight: 1048.30

Molecule Type: Small molecule

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](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NCC(C)C)NC1=O

Standard InChI:  InChI=1S/C46H73N13O11S2/c1-5-26(4)38-45(69)54-30(15-16-37(62)51-21-25(2)3)41(65)56-32(20-35(49)60)42(66)57-33(24-72-71-23-28(48)39(63)55-31(43(67)58-38)19-27-11-7-6-8-12-27)46(70)59-18-10-14-34(59)44(68)53-29(13-9-17-47)40(64)52-22-36(50)61/h6-8,11-12,25-26,28-34,38H,5,9-10,13-24,47-48H2,1-4H3,(H2,49,60)(H2,50,61)(H,51,62)(H,52,64)(H,53,68)(H,54,69)(H,55,63)(H,56,65)(H,57,66)(H,58,67)/t26-,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1

Standard InChI Key:  XOOLXJZORYCVKF-MRUTUVJXSA-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: 1048.30

Molecular Weight (Monoisotopic): 1047.4994

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