ID: ALA2370707

Max Phase: Preclinical

Molecular Formula: C68H115N11O13

Molecular Weight: 1294.73

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C=C/CC(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(=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](CO)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/C68H115N11O13/c1-23-25-29-45(15)58(82)57-62(86)69-47(24-2)63(87)73(16)37-54(81)74(17)50(32-39(3)4)61(85)72-55(43(11)12)67(91)75(18)51(33-40(5)6)60(84)70-48(36-46-30-27-26-28-31-46)59(83)71-49(38-80)64(88)76(19)52(34-41(7)8)65(89)77(20)53(35-42(9)10)66(90)78(21)56(44(13)14)68(92)79(57)22/h23,25-28,30-31,39-45,47-53,55-58,80,82H,24,29,32-38H2,1-22H3,(H,69,86)(H,70,84)(H,71,83)(H,72,85)/b25-23+/t45?,47-,48+,49-,50-,51+,52+,53-,55-,56+,57-,58+/m0/s1

Standard InChI Key:  MGQGFRQOSWVMPG-GYKXRLDESA-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: 1294.73

Molecular Weight (Monoisotopic): 1293.8676

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