ID: ALA216652

Max Phase: Preclinical

Molecular Formula: C64H114FN11O14

Molecular Weight: 1280.68

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCC(=O)OCCF)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/C64H114FN11O14/c1-24-44-60(85)70(17)34-49(77)71(18)45(30-35(2)3)57(82)69-51(39(10)11)63(88)72(19)46(31-36(4)5)56(81)66-42(15)55(80)67-43(16)59(84)73(20)47(32-37(6)7)61(86)74(21)48(33-38(8)9)62(87)75(22)52(40(12)13)64(89)76(23)53(58(83)68-44)54(79)41(14)26-25-27-50(78)90-29-28-65/h35-48,51-54,79H,24-34H2,1-23H3,(H,66,81)(H,67,80)(H,68,83)(H,69,82)/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1

Standard InChI Key:  SQMYPHADWGNJNF-PXLBXFLTSA-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: 1280.68

Molecular Weight (Monoisotopic): 1279.8531

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