ID: ALA2369777

Max Phase: Preclinical

Molecular Formula: C57H87N13O10S2

Molecular Weight: 1178.54

Molecule Type: Unknown

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](CCCCN)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/C57H87N13O10S2/c1-4-80-39-25-23-36(24-26-39)30-42-51(75)67-43(29-35-15-6-5-7-16-35)53(77)70-48(34(2)3)55(79)68-44(31-46(59)71)52(76)69-45(33-81-82-57(32-47(72)64-42,37-17-8-9-18-37)38-19-10-11-20-38)54(78)66-41(22-14-28-63-56(61)62)50(74)65-40(49(60)73)21-12-13-27-58/h5-7,15-16,23-26,34,37-38,40-45,48H,4,8-14,17-22,27-33,58H2,1-3H3,(H2,59,71)(H2,60,73)(H,64,72)(H,65,74)(H,66,78)(H,67,75)(H,68,79)(H,69,76)(H,70,77)(H4,61,62,63)/t40-,41-,42+,43-,44-,45-,48-/m0/s1

Standard InChI Key:  URFLLMOKPBTOSX-LBIVJJIOSA-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: 1178.54

Molecular Weight (Monoisotopic): 1177.6140

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