ID: ALA3325450

Max Phase: Preclinical

Molecular Formula: C22H26Cl2N6O2

Molecular Weight: 477.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)C(c1cc(Cl)cc(Cl)c1)N(C)C)C(=O)NCc1ccnc(C#N)n1

Standard InChI:  InChI=1S/C22H26Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-10,13,19-20H,5,12H2,1-4H3,(H,27,31)(H,29,32)/t13-,19-,20?/m0/s1

Standard InChI Key:  RSGATHUEAGHBQV-NXAXYOPQSA-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: 477.40

Molecular Weight (Monoisotopic): 476.1494

AlogP: 3.11

#Rotatable Bonds: 9

Polar Surface Area: 111.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.38

CX Basic pKa: 6.40

CX LogP: 3.47

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.27

References

1. Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E..  (2014)  Discovery and structure-based optimization of adenain inhibitors.,  5  (8): [PMID:25147618] [10.1021/ml500224t]

Source

Source(1):

• Scientific Literature