ID: ALA3216512

Max Phase: Preclinical

Molecular Formula: C27H39Cl4N5O2

Molecular Weight: 498.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1CCN(C(=O)c2c(C)[nH]c(/C=C3\C(=O)N(CCCN(C)C)c4ccc(Cl)cc43)c2C)CC1.Cl.Cl.Cl

Standard InChI:  InChI=1S/C27H36ClN5O2.3ClH/c1-6-31-12-14-32(15-13-31)27(35)25-18(2)23(29-19(25)3)17-22-21-16-20(28)8-9-24(21)33(26(22)34)11-7-10-30(4)5;;;/h8-9,16-17,29H,6-7,10-15H2,1-5H3;3*1H/b22-17-;;;

Standard InChI Key:  VFTZYCYDYNOIAD-ZXWZIBROSA-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: 498.07

Molecular Weight (Monoisotopic): 497.2558

AlogP: 3.90

#Rotatable Bonds: 7

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: 3.03

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.59

Np Likeness Score: -1.45

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