ID: ALA2430975

Max Phase: Preclinical

Molecular Formula: C60H110N16O17

Molecular Weight: 1327.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](N)CCCCN)[C@@H](C)O

Standard InChI:  InChI=1S/C60H110N16O17/c1-30(2)24-39(71-58(91)48(34(9)78)74-55(88)41(26-32(5)6)68-50(83)36(63)29-77)52(85)67-38(19-20-47(81)82)60(93)76-23-15-17-44(76)57(90)70-43(28-46(65)80)53(86)66-37(16-11-13-21-61)51(84)69-42(27-33(7)8)56(89)75-49(35(10)79)59(92)72-40(25-31(3)4)54(87)73-45(64)18-12-14-22-62/h30-45,48-49,77-79H,11-29,61-64H2,1-10H3,(H2,65,80)(H,66,86)(H,67,85)(H,68,83)(H,69,84)(H,70,90)(H,71,91)(H,72,92)(H,73,87)(H,74,88)(H,75,89)(H,81,82)/t34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,48+,49+/m1/s1

Standard InChI Key:  FCJCLCJIEXVSAI-YMNLNDONSA-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: 1327.63

Molecular Weight (Monoisotopic): 1326.8235

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. Hopping G, Kellock J, Caughey B, Daggett V..  (2013)  Designed Trpzip-3 β-Hairpin Inhibits Amyloid Formation in Two Different Amyloid Systems.,  4  (9): [PMID:24900756] [10.1021/ml300478w]

Source

Source(1):

• Scientific Literature