ID: ALA216520

Max Phase: Preclinical

Molecular Formula: C62H123N11O12

Molecular Weight: 1214.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C/CC(C)C(O)C1C(=O)NC(CC)[C@@H](O)N(C)C[C@H](O)N(C)[C@@H](CC(C)C)[C@H](O)NC(C(C)C)C(=O)N(C)[C@H](CC(C)C)[C@H](O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)[C@H](O)N(C)[C@@H](CC(C)C)[C@H](O)N(C)[C@H](C(C)C)C(=O)N1C

Standard InChI:  InChI=1S/C62H123N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-52,54-55,58-60,63,66,74-75,77-78,81-83H,26,28-33H2,1-24H3,(H,64,76)(H,65,79)/b27-25+/t40?,41-,42+,43?,44-,45+,46-,47-,48-,49?,50+,51?,52?,54-,55-,58+,59-,60-/m0/s1

Standard InChI Key:  RAPARJSMMZVCBG-ZEMLUYHMSA-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: 1214.73

Molecular Weight (Monoisotopic): 1213.9353

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