ID: ALA2370706

Max Phase: Preclinical

Molecular Formula: C69H117N11O12

Molecular Weight: 1292.76

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C=C/CC(C)C(O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)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/C69H117N11O12/c1-25-27-31-45(15)58(81)57-62(85)71-49(26-2)65(88)74(18)47(17)64(87)75(19)52(35-40(5)6)61(84)73-55(43(11)12)68(91)76(20)51(34-39(3)4)60(83)72-50(38-48-32-29-28-30-33-48)59(82)70-46(16)63(86)77(21)53(36-41(7)8)66(89)78(22)54(37-42(9)10)67(90)79(23)56(44(13)14)69(92)80(57)24/h25,27-30,32-33,39-47,49-58,81H,26,31,34-38H2,1-24H3,(H,70,82)(H,71,85)(H,72,83)(H,73,84)/b27-25+/t45?,46-,47-,49+,50-,51-,52+,53-,54+,55+,56-,57+,58?/m1/s1

Standard InChI Key:  RSLBTQJZWBITFN-YDQQYGCFSA-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: 1292.76

Molecular Weight (Monoisotopic): 1291.8883

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. Hu MK, Badger A, Rich DH..  (1995)  Cyclosporin analogs modified in the 3,7,8-positions: substituent effects on peptidylprolyl isomerase inhibition and immunosuppressive activity are nonadditive.,  38  (21): [PMID:7473543] [10.1021/jm00021a005]

Source

Source(1):

• Scientific Literature