ID: ALA2372309

Max Phase: Preclinical

Molecular Formula: C51H74N14O12S2

Molecular Weight: 1139.37

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC1(CC)CC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)CSS1

Standard InChI:  InChI=1S/C51H74N14O12S2/c1-4-51(5-2)26-42(69)59-34(24-30-15-17-31(77-3)18-16-30)45(72)62-35(23-29-11-7-6-8-12-29)46(73)60-33(19-20-39(52)66)44(71)63-36(25-40(53)67)47(74)64-37(28-78-79-51)49(76)65-22-10-14-38(65)48(75)61-32(13-9-21-57-50(55)56)43(70)58-27-41(54)68/h6-8,11-12,15-18,32-38H,4-5,9-10,13-14,19-28H2,1-3H3,(H2,52,66)(H2,53,67)(H2,54,68)(H,58,70)(H,59,69)(H,60,73)(H,61,75)(H,62,72)(H,63,71)(H,64,74)(H4,55,56,57)/t32-,33+,34+,35+,36+,37+,38+/m1/s1

Standard InChI Key:  XLSRQIOHBNAKAC-GNRRHJDKSA-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: 1139.37

Molecular Weight (Monoisotopic): 1138.5052

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:

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