ID: ALA2430976

Max Phase: Preclinical

Molecular Formula: C80H106N20O17

Molecular Weight: 1619.85

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)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](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](N)CCCCN

Standard InChI:  InChI=1S/C80H106N20O17/c1-42(102)68(98-75(112)61(92-70(107)52(83)41-101)34-46-39-88-55-22-9-5-18-50(46)55)78(115)95-59(32-44-37-86-53-20-7-3-16-48(44)53)72(109)91-58(27-28-67(105)106)80(117)100-31-15-25-64(100)77(114)94-63(36-66(85)104)73(110)90-57(24-11-13-29-81)71(108)93-62(35-47-40-89-56-23-10-6-19-51(47)56)76(113)99-69(43(2)103)79(116)96-60(74(111)97-65(84)26-12-14-30-82)33-45-38-87-54-21-8-4-17-49(45)54/h3-10,16-23,37-40,42-43,52,57-65,68-69,86-89,101-103H,11-15,24-36,41,81-84H2,1-2H3,(H2,85,104)(H,90,110)(H,91,109)(H,92,107)(H,93,108)(H,94,114)(H,95,115)(H,96,116)(H,97,111)(H,98,112)(H,99,113)(H,105,106)/t42-,43-,52+,57+,58+,59+,60+,61+,62+,63+,64+,65+,68+,69+/m1/s1

Standard InChI Key:  TWFBSIPDIOZWSD-OBAFKZMCSA-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: 1619.85

Molecular Weight (Monoisotopic): 1618.8045

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