ID: ALA2372324

Max Phase: Preclinical

Molecular Formula: C50H72N14O12S2

Molecular Weight: 1125.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1ccc(C[C@@H]2NC(=O)CC(C)(C)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/C50H72N14O12S2/c1-4-76-30-16-14-29(15-17-30)23-33-44(71)61-34(22-28-10-6-5-7-11-28)45(72)59-32(18-19-38(51)65)43(70)62-35(24-39(52)66)46(73)63-36(27-77-78-50(2,3)25-41(68)58-33)48(75)64-21-9-13-37(64)47(74)60-31(12-8-20-56-49(54)55)42(69)57-26-40(53)67/h5-7,10-11,14-17,31-37H,4,8-9,12-13,18-27H2,1-3H3,(H2,51,65)(H2,52,66)(H2,53,67)(H,57,69)(H,58,68)(H,59,72)(H,60,74)(H,61,71)(H,62,70)(H,63,73)(H4,54,55,56)/t31-,32-,33-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  DXUVFMUKUWRNFX-PEAOEFARSA-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: 1125.35

Molecular Weight (Monoisotopic): 1124.4896

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