ID: ALA2372295

Max Phase: Preclinical

Molecular Formula: C52H77N13O11S2

Molecular Weight: 1124.40

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](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1

Standard InChI:  InChI=1S/C52H77N13O11S2/c1-6-52(7-2)27-42(68)59-35(25-32-18-20-33(21-19-32)76-8-3)45(70)61-36(24-31-14-10-9-11-15-31)47(72)64-43(30(4)5)49(74)62-37(26-40(53)66)46(71)63-38(29-77-78-52)50(75)65-23-13-17-39(65)48(73)60-34(16-12-22-57-51(55)56)44(69)58-28-41(54)67/h9-11,14-15,18-21,30,34-39,43H,6-8,12-13,16-17,22-29H2,1-5H3,(H2,53,66)(H2,54,67)(H,58,69)(H,59,68)(H,60,73)(H,61,70)(H,62,74)(H,63,71)(H,64,72)(H4,55,56,57)/t34-,35-,36-,37-,38-,39-,43-/m0/s1

Standard InChI Key:  IYBJSRHJCBIAAN-NLGBYHCPSA-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: 1124.40

Molecular Weight (Monoisotopic): 1123.5307

AlogP:

#Rotatable Bonds:

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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:

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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