ID: ALA4084579

Max Phase: Preclinical

Molecular Formula: C23H22F3N5O2

Molecular Weight: 457.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1

Standard InChI:  InChI=1S/C23H22F3N5O2/c24-23(25,26)16-6-3-5-15-18(22(32)29-19(15)16)21-20(14-4-1-2-7-17(14)28-21)30-33-13-12-31-10-8-27-9-11-31/h1-7,27-28H,8-13H2,(H,29,32)/b21-18-,30-20+

Standard InChI Key:  QWGHVVHJLLKSLV-XMXMFQOGSA-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: 457.46

Molecular Weight (Monoisotopic): 457.1726

AlogP: 3.12

#Rotatable Bonds: 4

Polar Surface Area: 77.99

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.13

CX Basic pKa: 9.16

CX LogP: 2.22

CX LogD: 0.73

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -0.51

References

1. Gaboriaud-Kolar N, Myrianthopoulos V, Vougogiannopoulou K, Gerolymatos P, Horne DA, Jove R, Mikros E, Nam S, Skaltsounis AL..  (2016)  Natural-Based Indirubins Display Potent Cytotoxicity toward Wild-Type and T315I-Resistant Leukemia Cell Lines.,  79  (10): [PMID:27726390] [10.1021/acs.jnatprod.6b00285]

Source

Source(1):

• Scientific Literature