ID: ALA1817763

Max Phase: Preclinical

Molecular Formula: C42H67N13O11S3

Molecular Weight: 1026.28

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)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/C42H67N13O11S3/c1-5-22(4)34-41(65)52-28(17-32(45)57)37(61)51-27(16-31(44)56)38(62)53-29(20-69-68-19-24(43)35(59)50-26(39(63)54-34)15-23-9-8-14-67-23)42(66)55-13-7-11-30(55)40(64)49-25(10-6-12-47-21(2)3)36(60)48-18-33(46)58/h8-9,14,21-22,24-30,34,47H,5-7,10-13,15-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,60)(H,49,64)(H,50,59)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/t22-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1

Standard InChI Key:  IOHDHCMWELOJGO-OVCMMVBBSA-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: 1026.28

Molecular Weight (Monoisotopic): 1025.4245

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