(2E,4E)-(R)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-6-yl 5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienoate

ID: ALA4763235

PubChem CID: 162660700

Max Phase: Preclinical

Molecular Formula: C34H31NO6

Molecular Weight: 549.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c3c(c4ccc(OC(=O)/C=C/C=C/c5ccc6c(c5)OCO6)cc4c2cc1OC)CN1CCC[C@@H]1C3

Standard InChI:  InChI=1S/C34H31NO6/c1-37-31-17-27-25-15-22-7-5-13-35(22)19-29(25)24-11-10-23(16-26(24)28(27)18-32(31)38-2)41-34(36)8-4-3-6-21-9-12-30-33(14-21)40-20-39-30/h3-4,6,8-12,14,16-18,22H,5,7,13,15,19-20H2,1-2H3/b6-3+,8-4+/t22-/m1/s1

Standard InChI Key:  BMAUDHDEDWTTHY-OVDCPPHQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4763235

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 549.62

Molecular Weight (Monoisotopic): 549.2151

AlogP: 6.43

#Rotatable Bonds: 6

Polar Surface Area: 66.46

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.99

CX LogP: 6.43

CX LogD: 4.84

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.09

Np Likeness Score: 0.55

References

1. Han G,Qing L,Wu M,Wang Y,Liu Y,Liu X,Wang Z,Ding J,Meng LH,Wang Q.  (2019)  Design, synthesis, and biological activity evaluation of (-)-6-O-desmethylantofine analogues as potent anti-cancer agents.,  27  (14.0): [PMID:31171403] [10.1016/j.bmc.2019.05.030]

Source

Source(1):

• Scientific Literature