ID: ALA216606

Max Phase: Preclinical

Molecular Formula: C53H77N13O11S2

Molecular Weight: 1136.41

Molecule Type: Small molecule

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

Standard InChI:  InChI=1S/C53H77N13O11S2/c1-4-77-34-19-17-33(18-20-34)26-36-46(71)62-37(25-32-13-7-5-8-14-32)48(73)65-44(31(2)3)50(75)63-38(27-41(54)67)47(72)64-39(30-78-79-53(28-43(69)60-36)21-9-6-10-22-53)51(76)66-24-12-16-40(66)49(74)61-35(15-11-23-58-52(56)57)45(70)59-29-42(55)68/h5,7-8,13-14,17-20,31,35-40,44H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,67)(H2,55,68)(H,59,70)(H,60,69)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,73)(H4,56,57,58)/t35-,36-,37-,38-,39-,40+,44+/m1/s1

Standard InChI Key:  SDFJYGJKEXYVCG-JEYKLBOYSA-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: 1136.41

Molecular Weight (Monoisotopic): 1135.5307

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. Huffman WF, Ali FE, Bryan WM, Callahan JF, Moore ML, Silvestri JS, Yim NC, Kinter LB, McDonald JE, Ashton-Shue D..  (1985)  Novel vasopressin analogues that help define a minimum effective antagonist pharmacophore.,  28  (12): [PMID:2933517] [10.1021/jm00150a003]

2. Yim NC, Moore ML, Huffman WF, Bryan HG, Chang HL, Kinter LB, Edwards R, Stassen FL, Schmidt D, Heckman G..  (1986)  Potent antagonists of vasopressin antidiuretic activity that lack the beta,beta-cyclopentamethylene-beta-mercaptopropionic acid substitution at position 1.,  29  (12): [PMID:2946863] [10.1021/jm00162a001]

Source

Source(1):

• Scientific Literature