3-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-(4-hydroxy-6-(6-(1,2,3,4-tetrahydroquinoline-1-carbonyl)-1H-indol-1-yl)-1,3,5-triazin-2-ylamino)-N-methylpropanamide

ID: ALA4463696

PubChem CID: 155530001

Max Phase: Preclinical

Molecular Formula: C35H35N7O5

Molecular Weight: 633.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)C(Cc1ccc2c(c1)COC(C)(C)O2)Nc1nc(O)nc(-n2ccc3ccc(C(=O)N4CCCc5ccccc54)cc32)n1

Standard InChI:  InChI=1S/C35H35N7O5/c1-35(2)46-20-25-17-21(10-13-29(25)47-35)18-26(30(43)36-3)37-32-38-33(40-34(45)39-32)42-16-14-23-11-12-24(19-28(23)42)31(44)41-15-6-8-22-7-4-5-9-27(22)41/h4-5,7,9-14,16-17,19,26H,6,8,15,18,20H2,1-3H3,(H,36,43)(H2,37,38,39,40,45)

Standard InChI Key:  RULGKKPHDCFAJF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4463696

   ---

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: 633.71

Molecular Weight (Monoisotopic): 633.2700

AlogP: 4.53

#Rotatable Bonds: 7

Polar Surface Area: 143.73

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.57

CX Basic pKa: 1.60

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.24

Np Likeness Score: -0.67

References

1. Franzini RM, Randolph C..  (2016)  Chemical Space of DNA-Encoded Libraries.,  59  (14): [PMID:26914744] [10.1021/acs.jmedchem.5b01874]

Source

Source(1):

• Scientific Literature