ID: ALA2372311

Max Phase: Preclinical

Molecular Formula: C49H70N14O12S2

Molecular Weight: 1111.32

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(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/C49H70N14O12S2/c1-49(2)24-40(67)57-32(22-28-13-15-29(75-3)16-14-28)43(70)60-33(21-27-9-5-4-6-10-27)44(71)58-31(17-18-37(50)64)42(69)61-34(23-38(51)65)45(72)62-35(26-76-77-49)47(74)63-20-8-12-36(63)46(73)59-30(11-7-19-55-48(53)54)41(68)56-25-39(52)66/h4-6,9-10,13-16,30-36H,7-8,11-12,17-26H2,1-3H3,(H2,50,64)(H2,51,65)(H2,52,66)(H,56,68)(H,57,67)(H,58,71)(H,59,73)(H,60,70)(H,61,69)(H,62,72)(H4,53,54,55)/t30-,31-,32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  HNOGCDKPALYUIG-QJCLFNHPSA-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: 1111.32

Molecular Weight (Monoisotopic): 1110.4739

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]

2. Contreras-Romo MC, Correa-Basurto J, Padilla-Martinez I, Martinez-Archundia M, Martinez-Ramos F, Slusarz MJ, Lopez-Perez G, Quintanar-Stephano A.  (2013)  Theoretical studies, synthesis, and biological activity of 1-[(4-methylphenyl)sulfonyl]-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carbonitrile (C9) as a non-peptide antagonist of the arginine vasopressin V1a and V2 receptors,  [10.1007/s00044-013-0739-5]

3. Lowbridge J, Manning M, Seto J, Haldar J, Sawyer WH..  (1979)  Synthetic antagonists of in vivo responses by the rat uterus to oxytocin.,  22  (5): [PMID:458806] [10.1021/jm00191a019]

4. Bankowski K, Manning M, Haldar J, Sawyer WH..  (1978)  Design of potent antagonists of the vasopressor response to arginine-vasopressin.,  21  (9): [PMID:722751] [10.1021/jm00207a002]

Source

Source(1):

• Scientific Literature