ID: ALA2372307

Max Phase: Preclinical

Molecular Formula: C52H76N14O12S2

Molecular Weight: 1153.40

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1ccc(C[C@@H]2NC(=O)CC(CC)(CC)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](CCC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1

Standard InChI:  InChI=1S/C52H76N14O12S2/c1-4-52(5-2)27-43(70)60-35(25-31-16-18-32(19-17-31)78-6-3)46(73)63-36(24-30-12-8-7-9-13-30)47(74)61-34(20-21-40(53)67)45(72)64-37(26-41(54)68)48(75)65-38(29-79-80-52)50(77)66-23-11-15-39(66)49(76)62-33(14-10-22-58-51(56)57)44(71)59-28-42(55)69/h7-9,12-13,16-19,33-39H,4-6,10-11,14-15,20-29H2,1-3H3,(H2,53,67)(H2,54,68)(H2,55,69)(H,59,71)(H,60,70)(H,61,74)(H,62,76)(H,63,73)(H,64,72)(H,65,75)(H4,56,57,58)/t33-,34-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  JDPBWPNOTVHKBY-ZTYVOHGWSA-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: 1153.40

Molecular Weight (Monoisotopic): 1152.5209

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, Lammek B, Bankowski K, Seto J, Sawyer WH..  (1985)  Synthesis and some pharmacological properties of 18 potent O-alkyltyrosine-substituted antagonists of the vasopressor responses to arginine-vasopressin.,  28  (10): [PMID:4045923] [10.1021/jm00148a019]

Source

Source(1):

• Scientific Literature