ID: ALA2370711

Max Phase: Preclinical

Molecular Formula: C68H115N11O12

Molecular Weight: 1278.73

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](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/C68H115N11O12/c1-24-26-30-45(15)58(81)57-62(85)70-48(25-2)64(87)73(17)38-54(80)74(18)50(33-39(3)4)61(84)72-55(43(11)12)67(90)75(19)51(34-40(5)6)60(83)71-49(37-47-31-28-27-29-32-47)59(82)69-46(16)63(86)76(20)52(35-41(7)8)65(88)77(21)53(36-42(9)10)66(89)78(22)56(44(13)14)68(91)79(57)23/h24,26-29,31-32,39-46,48-53,55-58,81H,25,30,33-38H2,1-23H3,(H,69,82)(H,70,85)(H,71,83)(H,72,84)/b26-24+/t45?,46-,48+,49-,50+,51-,52-,53+,55+,56-,57+,58-/m1/s1

Standard InChI Key:  GZKBBELRUUTXNY-VMLYWGILSA-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: 1278.73

Molecular Weight (Monoisotopic): 1277.8727

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