ID: ALA1782678

Max Phase: Preclinical

Molecular Formula: C25H34Cl2N4O2

Molecular Weight: 457.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(Cl)cc32)c1C.Cl

Standard InChI:  InChI=1S/C25H33ClN4O2.ClH/c1-7-29(8-2)25(32)23-16(3)21(27-17(23)4)15-20-19-14-18(26)10-11-22(19)30(24(20)31)13-9-12-28(5)6;/h10-11,14-15,27H,7-9,12-13H2,1-6H3;1H/b20-15-;

Standard InChI Key:  BTFXKJYZZUUQBJ-CRDKNBMZSA-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: 457.02

Molecular Weight (Monoisotopic): 456.2292

AlogP: 4.61

#Rotatable Bonds: 8

Polar Surface Area: 59.65

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.30

CX LogP: 3.54

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.30

References

1. Lv K, Wang LL, Liu ML, Zhou XB, Fan SY, Liu HY, Zheng ZB, Li S..  (2011)  Synthesis and antitumor activity of 5-[1-(3-(dimethylamino)propyl)-5-halogenated-2-oxoindolin-(3Z)-ylidenemethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamides.,  21  (10): [PMID:21450463] [10.1016/j.bmcl.2011.03.031]

Source

Source(1):

• Scientific Literature