(E)-N-(3-(Dimethylamino)propyl)-4-((7-fluoro-6-(4-(8-(hydroxyamino)-8-oxooctyl)piperazin-1-yl)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3(9H)-ylidene)methyl)benzamide Hydrochloride

ID: ALA5192285

Chembl Id: CHEMBL5192285

PubChem CID: 165412735

Max Phase: Preclinical

Molecular Formula: C36H49ClFN7O4

Molecular Weight: 661.82

Names and Identifiers

Canonical SMILES:  CN(C)CCCNC(=O)c1ccc(/C=C2\CCn3c2nc2cc(N4CCN(CCCCCCCC(=O)NO)CC4)c(F)cc2c3=O)cc1.Cl

Standard InChI:  InChI=1S/C36H48FN7O4.ClH/c1-41(2)16-8-15-38-35(46)27-12-10-26(11-13-27)23-28-14-18-44-34(28)39-31-25-32(30(37)24-29(31)36(44)47)43-21-19-42(20-22-43)17-7-5-3-4-6-9-33(45)40-48;/h10-13,23-25,48H,3-9,14-22H2,1-2H3,(H,38,46)(H,40,45);1H/b28-23+;

Standard InChI Key:  LVHIQYGIJSRTAN-XVBNZNTOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 661.82

Molecular Weight (Monoisotopic): 661.3752

AlogP: 4.13

#Rotatable Bonds: 15

Polar Surface Area: 123.04

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.76

CX Basic pKa: 9.45

CX LogP: 2.69

CX LogD: 1.17

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: -0.94

References

1. Jiang XC, Tu FH, Wei LY, Wang BZ, Yuan H, Yuan JM, Rao Y, Huang SL, Li QJ, Ou TM, Wang HG, Tan JH, Chen SB, Huang ZS..  (2022)  Discovery of a Novel G-Quadruplex and Histone Deacetylase (HDAC) Dual-Targeting Agent for the Treatment of Triple-Negative Breast Cancer.,  65  (18.0): [PMID:36053318] [10.1021/acs.jmedchem.2c01058]

Source

Source(1):

• Scientific Literature