ID: ALA1782671

Max Phase: Preclinical

Molecular Formula: C25H32Cl2N4O2

Molecular Weight: 455.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(Cl)cc32)c(C)c1C(=O)N1CCCC1.Cl

Standard InChI:  InChI=1S/C25H31ClN4O2.ClH/c1-16-21(27-17(2)23(16)25(32)29-11-5-6-12-29)15-20-19-14-18(26)8-9-22(19)30(24(20)31)13-7-10-28(3)4;/h8-9,14-15,27H,5-7,10-13H2,1-4H3;1H/b20-15-;

Standard InChI Key:  WEYAQJYKEZJSOC-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: 455.00

Molecular Weight (Monoisotopic): 454.2136

AlogP: 4.36

#Rotatable Bonds: 6

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: 3.23

CX LogD: 1.34

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: -1.31

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