ID: ALA3970867

Max Phase: Preclinical

Molecular Formula: C62H111N11O10S2

Molecular Weight: 1234.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=S)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=S)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

Standard InChI:  InChI=1S/C62H111N11O10S2/c1-25-27-28-40(15)52(75)51-54(77)65-43(26-2)58(79)67(18)33-48(74)68(19)45(30-35(5)6)56(85)66-49(38(11)12)61(82)69(20)44(29-34(3)4)53(76)63-41(16)55(84)64-42(17)57(78)70(21)46(31-36(7)8)59(80)71(22)47(32-37(9)10)60(81)72(23)50(39(13)14)62(83)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,76)(H,64,84)(H,65,77)(H,66,85)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1

Standard InChI Key:  WXHOPLWYCKWXJL-CGLBZJNRSA-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: 1234.77

Molecular Weight (Monoisotopic): 1233.7957

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. Lin W, Erdmann F, Quintero A, Fischer G, Zhang Y..  (2016)  Thioxylated cyclosporin A for studying protein-drug interactions.,  26  (23): [PMID:27815116] [10.1016/j.bmcl.2016.10.050]

Source

Source(1):

• Scientific Literature