(E)-N-(2-(benzyl((1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-yl)methyl)amino)ethyl)-3-(pyridin-3-yl)acrylamide

ID: ALA5175816

Chembl Id: CHEMBL5175816

PubChem CID: 153527310

Max Phase: Preclinical

Molecular Formula: C37H37N3O4

Molecular Weight: 587.72

Names and Identifiers

Canonical SMILES:  Cc1c(CN(CCNC(=O)/C=C/c2cccnc2)Cc2ccccc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C

Standard InChI:  InChI=1S/C37H37N3O4/c1-24-30(44-36-28-14-15-29-27(12-7-17-37(29,2)3)33(28)35(43)34(42)32(24)36)23-40(22-26-9-5-4-6-10-26)20-19-39-31(41)16-13-25-11-8-18-38-21-25/h4-6,8-11,13-16,18,21H,7,12,17,19-20,22-23H2,1-3H3,(H,39,41)/b16-13+

Standard InChI Key:  SLGGRZNYOVKZMY-DTQAZKPQSA-N

Alternative Forms

1. Parent:

   

   ALA5175816

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 587.72

Molecular Weight (Monoisotopic): 587.2784

AlogP: 6.47

#Rotatable Bonds: 9

Polar Surface Area: 92.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.94

CX LogP: 6.28

CX LogD: 6.27

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: 0.13

References

1. Zhang K, Wang K, Zhang X, Qian Z, Zhang W, Zheng X, Wang J, Jiang Y, Zhang W, Lu Z, Hao H, Jiang S..  (2022)  Discovery of Small Molecules Simultaneously Targeting NAD(P)H:Quinone Oxidoreductase 1 and Nicotinamide Phosphoribosyltransferase: Treatment of Drug-Resistant Non-small-Cell Lung Cancer.,  65  (11.0): [PMID:35640078] [10.1021/acs.jmedchem.2c00077]

Source

Source(1):

• Scientific Literature