ID: ALA3216969

Max Phase: Preclinical

Molecular Formula: C26H36Cl2FN5O2

Molecular Weight: 467.59

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)N1CCN(C)CC1.Cl.Cl

Standard InChI:  InChI=1S/C26H34FN5O2.2ClH/c1-17-22(28-18(2)24(17)26(34)31-13-11-30(5)12-14-31)16-21-20-15-19(27)7-8-23(20)32(25(21)33)10-6-9-29(3)4;;/h7-8,15-16,28H,6,9-14H2,1-5H3;2*1H/b21-16-;;

Standard InChI Key:  BWRGCDZDZXJPHT-LDDZECERSA-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: 467.59

Molecular Weight (Monoisotopic): 467.2697

AlogP: 3.00

#Rotatable Bonds: 6

Polar Surface Area: 62.89

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.30

CX LogP: 2.21

CX LogD: 0.20

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.66

Np Likeness Score: -1.41

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