ID: ALA3350123

Max Phase: Preclinical

Molecular Formula: C52H74N14O12S2

Molecular Weight: 1151.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=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](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1

Standard InChI:  InChI=1S/C52H74N14O12S2/c1-65-39(25-31-14-16-32(67)17-15-31)49(77)63-35(24-30-10-4-2-5-11-30)46(74)60-34(18-19-40(53)68)45(73)62-36(26-41(54)69)47(75)64-37(29-79-80-52(27-43(65)71)20-6-3-7-21-52)50(78)66-23-9-13-38(66)48(76)61-33(12-8-22-58-51(56)57)44(72)59-28-42(55)70/h2,4-5,10-11,14-17,33-39,67H,3,6-9,12-13,18-29H2,1H3,(H2,53,68)(H2,54,69)(H2,55,70)(H,59,72)(H,60,74)(H,61,76)(H,62,73)(H,63,77)(H,64,75)(H4,56,57,58)/t33-,34-,35-,36-,37+,38-,39-/m0/s1

Standard InChI Key:  IJPOCNNFPYKTHF-PDBPWWFNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1151.38

Molecular Weight (Monoisotopic): 1150.5052

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, Cheng LL, Klis WA, Balaspiri L, Olma A, Sawyer WH, Wo NC, Chan WY..  (1995)  Effects of a D-Cys6/L-Cys6 interchange in nonselective and selective vasopressin and oxytocin antagonists.,  38  (10): [PMID:7752199] [10.1021/jm00010a020]

2. Manning M, Stoev S, Bankowski K, Misicka A, Lammek B, Wo NC, Sawyer WH..  (1992)  Synthesis and some pharmacological properties of potent and selective antagonists of the vasopressor (V1-receptor) response to arginine-vasopressin.,  35  (2): [PMID:1531076] [10.1021/jm00080a027]

3. Manning M, Kruszynski M, Bankowski K, Olma A, Lammek B, Cheng LL, Klis WA, Seto J, Haldar J, Sawyer WH..  (1989)  Solid-phase synthesis of 16 potent (selective and nonselective) in vivo antagonists of oxytocin.,  32  (2): [PMID:2913298] [10.1021/jm00122a016]

Source

Source(1):

• Scientific Literature