ID: ALA3037870

Max Phase: Preclinical

Molecular Formula: C54H79N13O11S2

Molecular Weight: 1150.44

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

Standard InChI:  InChI=1S/C54H79N13O11S2/c1-4-32(3)45-51(76)64-39(28-42(55)68)48(73)65-40(52(77)67-25-13-17-41(67)50(75)62-36(16-12-24-59-53(57)58)46(71)60-30-43(56)69)31-79-80-54(22-10-7-11-23-54)29-44(70)61-37(27-34-18-20-35(21-19-34)78-5-2)47(72)63-38(49(74)66-45)26-33-14-8-6-9-15-33/h6,8-9,14-15,18-21,32,36-41,45H,4-5,7,10-13,16-17,22-31H2,1-3H3,(H2,55,68)(H2,56,69)(H,60,71)(H,61,70)(H,62,75)(H,63,72)(H,64,76)(H,65,73)(H,66,74)(H4,57,58,59)/t32-,36-,37+,38-,39-,40-,41-,45-/m0/s1

Standard InChI Key:  DEKDTGKNEKWEFW-ZQVAXSIJSA-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: 1150.44

Molecular Weight (Monoisotopic): 1149.5463

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, Przybylski J, Grzonka Z, Nawrocka E, Lammek B, Misicka A, Cheng LL, Chan WY, Wo NC, Sawyer WH..  (1992)  Potent V2/V1a vasopressin antagonists with C-terminal ethylenediamine-linked retro-amino acids.,  35  (21): [PMID:1433200] [10.1021/jm00099a018]

Source

Source(1):

• Scientific Literature