ID: ALA3142329

Max Phase: Preclinical

Molecular Formula: C57H87N15O10S2

Molecular Weight: 1206.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(C[C@@H]2NC(=O)CC(C3CCCC3)(C3CCCC3)SSC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(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/C57H87N15O10S2/c1-4-82-38-24-22-35(23-25-38)29-41-50(77)69-42(28-34-14-6-5-7-15-34)52(79)72-47(33(2)3)54(81)70-43(30-45(58)73)51(78)71-44(32-83-84-57(31-46(74)66-41,36-16-8-9-17-36)37-18-10-11-19-37)53(80)68-40(21-13-27-65-56(62)63)49(76)67-39(48(59)75)20-12-26-64-55(60)61/h5-7,14-15,22-25,33,36-37,39-44,47H,4,8-13,16-21,26-32H2,1-3H3,(H2,58,73)(H2,59,75)(H,66,74)(H,67,76)(H,68,80)(H,69,77)(H,70,81)(H,71,78)(H,72,79)(H4,60,61,64)(H4,62,63,65)/t39-,40+,41-,42-,43-,44-,47-/m0/s1

Standard InChI Key:  AMFHYXNMOKDWIW-BDLUSVDQSA-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: 1206.55

Molecular Weight (Monoisotopic): 1205.6202

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. Ali FE, Chang HL, Huffman WF, Heckman G, Kinter LB, Weidley EF, Edwards R, Schmidt D, Ashton-Shue D, Stassen FL..  (1987)  Potent vasopressin antagonists modified at the carboxy-terminal tripeptide tail.,  30  (12): [PMID:2960813] [10.1021/jm00395a019]

Source

Source(1):

• Scientific Literature