6-((4bS,8aR)-11,12-dichloro-4b,8,8-trimethyl-4b,5,6,7,8,8a-hexahydrodibenzo[a,c]phenazin-2-yloxy)-N-((1-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)hexanamide

ID: ALA3745874

Chembl Id: CHEMBL3745874

PubChem CID: 127039962

Max Phase: Preclinical

Molecular Formula: C42H48Cl2N8O6

Molecular Weight: 831.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)CCCCCOc4ccc5c(c4)-c4nc6cc(Cl)c(Cl)cc6nc4[C@@H]4C(C)(C)CCC[C@]54C)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C42H48Cl2N8O6/c1-23-20-51(40(56)48-39(23)55)35-18-32(33(22-53)58-35)52-21-24(49-50-52)19-45-34(54)9-6-5-7-14-57-25-10-11-27-26(15-25)36-37(38-41(2,3)12-8-13-42(27,38)4)47-31-17-29(44)28(43)16-30(31)46-36/h10-11,15-17,20-21,32-33,35,38,53H,5-9,12-14,18-19,22H2,1-4H3,(H,45,54)(H,48,55,56)/t32-,33+,35+,38+,42+/m0/s1

Standard InChI Key:  YJIQXZZEUCQSFH-YREINFRFSA-N

Alternative Forms

1. Parent:

   

   ALA3745874

   ---

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

Calculated Properties

Molecular Weight: 831.80

Molecular Weight (Monoisotopic): 830.3074

AlogP: 6.70

#Rotatable Bonds: 12

Polar Surface Area: 179.14

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.96

CX Basic pKa: 0.03

CX LogP: 6.52

CX LogD: 6.52

Aromatic Rings: 5

Heavy Atoms: 58

QED Weighted: 0.11

Np Likeness Score: 0.01

References

1. Zhang D, Liu H, Wei Q, Zhou Q..  (2016)  Structure-activity relationship study of anticancer thymidine-quinoxaline conjugates under the low radiance of long wavelength ultraviolet light for photodynamic therapy.,  107  [PMID:26584085] [10.1016/j.ejmech.2015.11.006]

Source

Source(1):

• Scientific Literature