ID: ALA2370617

Max Phase: Preclinical

Molecular Formula: C53H77N13O11S2

Molecular Weight: 1136.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1

Standard InChI:  InChI=1S/C53H77N13O11S2/c1-4-77-34-19-17-33(18-20-34)26-36-46(71)62-37(25-32-13-7-5-8-14-32)48(73)65-44(31(2)3)50(75)63-38(27-41(54)67)47(72)64-39(30-78-79-53(28-43(69)60-36)21-9-6-10-22-53)51(76)66-24-12-16-40(66)49(74)61-35(15-11-23-58-52(56)57)45(70)59-29-42(55)68/h5,7-8,13-14,17-20,31,35-40,44H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,67)(H2,55,68)(H,59,70)(H,60,69)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,73)(H4,56,57,58)/t35-,36+,37-,38-,39-,40-,44-/m0/s1

Standard InChI Key:  SDFJYGJKEXYVCG-YVTRKGAJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1136.41

Molecular Weight (Monoisotopic): 1135.5307

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. Manning M, Cheng LL, Klis WA, Balaspiri L, Olma A, Sawyer WH, Wo NC, Chan WY..  (1995)  Effects of a D-Cys6/L-Cys6 interchange in nonselective and selective vasopressin and oxytocin antagonists.,  38  (10): [PMID:7752199] [10.1021/jm00010a020]

2. Manning M, Przybylski J, Grzonka Z, Nawrocka E, Lammek B, Misicka A, Cheng LL, Chan WY, Wo NC, Sawyer WH..  (1992)  Potent V2/V1a vasopressin antagonists with C-terminal ethylenediamine-linked retro-amino acids.,  35  (21): [PMID:1433200] [10.1021/jm00099a018]

Source

Source(1):

• Scientific Literature