ID: ALA2372301

Max Phase: Preclinical

Molecular Formula: C49H71N13O11S2

Molecular Weight: 1082.32

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

Standard InChI:  InChI=1S/C49H71N13O11S2/c1-27(2)40-46(71)59-34(23-37(50)63)43(68)60-35(47(72)62-20-10-14-36(62)45(70)57-31(13-9-19-54-48(52)53)41(66)55-25-38(51)64)26-74-75-49(3,4)24-39(65)56-32(22-29-15-17-30(73-5)18-16-29)42(67)58-33(44(69)61-40)21-28-11-7-6-8-12-28/h6-8,11-12,15-18,27,31-36,40H,9-10,13-14,19-26H2,1-5H3,(H2,50,63)(H2,51,64)(H,55,66)(H,56,65)(H,57,70)(H,58,67)(H,59,71)(H,60,68)(H,61,69)(H4,52,53,54)/t31-,32-,33-,34-,35-,36-,40-/m0/s1

Standard InChI Key:  KKENHFMNUFBLAH-GUZBTAMCSA-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: 1082.32

Molecular Weight (Monoisotopic): 1081.4837

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