ID: ALA2159738

Max Phase: Preclinical

Molecular Formula: C46H50ClN7O4S2

Molecular Weight: 864.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C

Standard InChI:  InChI=1S/C46H50ClN7O4S2/c1-33-29-43(46(51(33)4)34-13-15-36(47)16-14-34)35-9-8-10-40(30-35)53-27-25-52(26-28-53)39-19-17-37(18-20-39)49-60(57,58)42-21-22-44(45(31-42)54(55)56)48-38(23-24-50(2)3)32-59-41-11-6-5-7-12-41/h5-22,29-31,38,48-49H,23-28,32H2,1-4H3/t38-/m1/s1

Standard InChI Key:  IUURYJVPFGWYCA-KXQOOQHDSA-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: 864.54

Molecular Weight (Monoisotopic): 863.3054

AlogP: 9.88

#Rotatable Bonds: 16

Polar Surface Area: 115.99

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.42

CX Basic pKa: 9.41

CX LogP: 9.08

CX LogD: 8.14

Aromatic Rings: 6

Heavy Atoms: 60

QED Weighted: 0.06

Np Likeness Score: -1.47

References

1. Zhou H, Aguilar A, Chen J, Bai L, Liu L, Meagher JL, Yang CY, McEachern D, Cong X, Stuckey JA, Wang S..  (2012)  Structure-based design of potent Bcl-2/Bcl-xL inhibitors with strong in vivo antitumor activity.,  55  (13): [PMID:22747598] [10.1021/jm300608w]

2. Aguilar A, Zhou H, Chen J, Liu L, Bai L, McEachern D, Yang CY, Meagher J, Stuckey J, Wang S..  (2013)  A potent and highly efficacious Bcl-2/Bcl-xL inhibitor.,  56  (7): [PMID:23448298] [10.1021/jm4001105]

Source

Source(1):

• Scientific Literature