ID: ALA4076021

Max Phase: Preclinical

Molecular Formula: C76H86N12O12

Molecular Weight: 1359.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)NCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc4)c4nc(c(-c5ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1

Standard InChI:  InChI=1S/C76H86N12O12/c1-73(2,3)97-69(93)81-41-37-77-65(89)49-21-13-45(14-22-49)61-53-29-31-55(85-53)62(46-15-23-50(24-16-46)66(90)78-38-42-82-70(94)98-74(4,5)6)57-33-35-59(87-57)64(48-19-27-52(28-20-48)68(92)80-40-44-84-72(96)100-76(10,11)12)60-36-34-58(88-60)63(56-32-30-54(61)86-56)47-17-25-51(26-18-47)67(91)79-39-43-83-71(95)99-75(7,8)9/h13-36,85,88H,37-44H2,1-12H3,(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,96)/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-

Standard InChI Key:  VUQWQPOUOAVYTH-WJVFOVLXSA-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: 1359.60

Molecular Weight (Monoisotopic): 1358.6488

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. Al-Sabi A, Daly D, Hoefer P, Kinsella GK, Metais C, Pickering M, Herron C, Kaza SK, Nolan K, Dolly JO..  (2017)  A Rational Design of a Selective Inhibitor for Kv1.1 Channels Prevalent in Demyelinated Nerves That Improves Their Impaired Axonal Conduction.,  60  (6): [PMID:28225274] [10.1021/acs.jmedchem.6b01262]

Source

Source(1):

• Scientific Literature