ID: ALA1782684

Max Phase: Preclinical

Molecular Formula: C26H34ClFN4O2

Molecular Weight: 452.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(F)cc32)c(C)c1C(=O)N1CCCCC1.Cl

Standard InChI:  InChI=1S/C26H33FN4O2.ClH/c1-17-22(28-18(2)24(17)26(33)30-12-6-5-7-13-30)16-21-20-15-19(27)9-10-23(20)31(25(21)32)14-8-11-29(3)4;/h9-10,15-16,28H,5-8,11-14H2,1-4H3;1H/b21-16-;

Standard InChI Key:  LTSMZLIVDXKOLZ-PLMZOXRSSA-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: 452.57

Molecular Weight (Monoisotopic): 452.2588

AlogP: 4.24

#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: 3.21

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.67

Np Likeness Score: -1.36

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