ID: ALA3216968

Max Phase: Preclinical

Molecular Formula: C25H36Cl2FN5O2

Molecular Weight: 455.58

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)NCCN(C)C.Cl.Cl

Standard InChI:  InChI=1S/C25H34FN5O2.2ClH/c1-16-21(28-17(2)23(16)24(32)27-10-13-30(5)6)15-20-19-14-18(26)8-9-22(19)31(25(20)33)12-7-11-29(3)4;;/h8-9,14-15,28H,7,10-13H2,1-6H3,(H,27,32);2*1H/b20-15-;;

Standard InChI Key:  XZROFABOMYWOKH-UFRKVCMNSA-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: 455.58

Molecular Weight (Monoisotopic): 455.2697

AlogP: 2.90

#Rotatable Bonds: 9

Polar Surface Area: 71.68

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.36

CX LogP: 2.16

CX LogD: -0.87

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.34

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