ID: ALA3215854

Max Phase: Preclinical

Molecular Formula: C27H41Cl4N5O2

Molecular Weight: 500.09

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H38ClN5O2.3ClH/c1-7-32(8-2)15-12-29-26(34)25-18(3)23(30-19(25)4)17-22-21-16-20(28)10-11-24(21)33(27(22)35)14-9-13-31(5)6;;;/h10-11,16-17,30H,7-9,12-15H2,1-6H3,(H,29,34);3*1H/b22-17-;;;

Standard InChI Key:  VXFAEYNUQMQGLA-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: 500.09

Molecular Weight (Monoisotopic): 499.2714

AlogP: 4.20

#Rotatable Bonds: 11

Polar Surface Area: 71.68

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.49

CX LogP: 3.33

CX LogD: -0.21

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -1.37

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