ID: ALA2372296

Max Phase: Preclinical

Molecular Formula: C51H75N13O11S2

Molecular Weight: 1110.37

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](C(C)C)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/C51H75N13O11S2/c1-6-51(7-2)26-41(67)58-34(24-31-17-19-32(75-5)20-18-31)44(69)60-35(23-30-13-9-8-10-14-30)46(71)63-42(29(3)4)48(73)61-36(25-39(52)65)45(70)62-37(28-76-77-51)49(74)64-22-12-16-38(64)47(72)59-33(15-11-21-56-50(54)55)43(68)57-27-40(53)66/h8-10,13-14,17-20,29,33-38,42H,6-7,11-12,15-16,21-28H2,1-5H3,(H2,52,65)(H2,53,66)(H,57,68)(H,58,67)(H,59,72)(H,60,69)(H,61,73)(H,62,70)(H,63,71)(H4,54,55,56)/t33-,34-,35-,36-,37-,38-,42-/m0/s1

Standard InChI Key:  HULLMWIMYUELPG-GPHUSYHNSA-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: 1110.37

Molecular Weight (Monoisotopic): 1109.5150

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