ID: ALA384316

Max Phase: Preclinical

Molecular Formula: C63H111N11O14

Molecular Weight: 1246.64

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C(=O)OC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O

Standard InChI:  InChI=1S/C63H111N11O14/c1-25-43-59(83)68(17)33-48(75)69(18)44(29-34(2)3)56(80)67-50(38(10)11)62(86)70(19)45(30-35(4)5)55(79)64-41(15)54(78)65-42(16)58(82)71(20)46(31-36(6)7)60(84)72(21)47(32-37(8)9)61(85)73(22)51(39(12)13)63(87)74(23)52(57(81)66-43)53(77)40(14)27-26-28-49(76)88-24/h26,28,34-47,50-53,77H,25,27,29-33H2,1-24H3,(H,64,79)(H,65,78)(H,66,81)(H,67,80)/b28-26+/t40-,41-,42+,43-,44+,45-,46+,47+,50+,51-,52+,53-/m1/s1

Standard InChI Key:  PXLRDWAHUZQVBZ-OTPTUUESSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1246.64

Molecular Weight (Monoisotopic): 1245.8312

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. Lazarova T, Chen JS, Hamann B, Kang JM, Homuth-Trombino D, Han F, Hoffmann E, McClure C, Eckstein J, Or YS..  (2003)  Synthesis and biological evaluation of novel cyclosporin a analogues: potential soft drugs for the treatment of autoimmune diseases.,  46  (5): [PMID:12593646] [10.1021/jm025595i]

Source

Source(1):

• Scientific Literature