ID: ALA2372306

Max Phase: Preclinical

Molecular Formula: C53H76N14O12S2

Molecular Weight: 1165.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)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/C53H76N14O12S2/c1-2-79-33-17-15-32(16-18-33)26-36-47(74)64-37(25-31-11-5-3-6-12-31)48(75)62-35(19-20-41(54)68)46(73)65-38(27-42(55)69)49(76)66-39(30-80-81-53(28-44(71)61-36)21-7-4-8-22-53)51(78)67-24-10-14-40(67)50(77)63-34(13-9-23-59-52(57)58)45(72)60-29-43(56)70/h3,5-6,11-12,15-18,34-40H,2,4,7-10,13-14,19-30H2,1H3,(H2,54,68)(H2,55,69)(H2,56,70)(H,60,72)(H,61,71)(H,62,75)(H,63,77)(H,64,74)(H,65,73)(H,66,76)(H4,57,58,59)/t34-,35-,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key:  ADXNENDCEGZJJX-OAKHNGAUSA-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: 1165.41

Molecular Weight (Monoisotopic): 1164.5209

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