ID: ALA2372293

Max Phase: Preclinical

Molecular Formula: C50H73N13O11S2

Molecular Weight: 1096.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1ccc(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/C50H73N13O11S2/c1-6-74-31-18-16-30(17-19-31)23-33-43(68)59-34(22-29-12-8-7-9-13-29)45(70)62-41(28(2)3)47(72)60-35(24-38(51)64)44(69)61-36(27-75-76-50(4,5)25-40(66)57-33)48(73)63-21-11-15-37(63)46(71)58-32(14-10-20-55-49(53)54)42(67)56-26-39(52)65/h7-9,12-13,16-19,28,32-37,41H,6,10-11,14-15,20-27H2,1-5H3,(H2,51,64)(H2,52,65)(H,56,67)(H,57,66)(H,58,71)(H,59,68)(H,60,72)(H,61,69)(H,62,70)(H4,53,54,55)/t32-,33-,34-,35-,36-,37-,41-/m0/s1

Standard InChI Key:  RHLYUMPLHSJBPY-SYPGUVAESA-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: 1096.35

Molecular Weight (Monoisotopic): 1095.4994

AlogP:

#Rotatable Bonds:

Polar Surface Area:

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