ID: ALA4563171

Max Phase: Preclinical

Molecular Formula: C26H28N4O4

Molecular Weight: 460.53

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)CC12CCC(c3ccc(-c4ccc(Nc5nnc(C6CCC6)o5)cn4)cc3)(CC1)CO2

Standard InChI:  InChI=1S/C26H28N4O4/c31-22(32)14-26-12-10-25(11-13-26,16-33-26)19-6-4-17(5-7-19)21-9-8-20(15-27-21)28-24-30-29-23(34-24)18-2-1-3-18/h4-9,15,18H,1-3,10-14,16H2,(H,28,30)(H,31,32)

Standard InChI Key:  CQDYBKWJJPPSNB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 460.53

Molecular Weight (Monoisotopic): 460.2111

AlogP: 5.20

#Rotatable Bonds: 7

Polar Surface Area: 110.37

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.76

CX Basic pKa: 4.08

CX LogP: 3.20

CX LogD: 0.67

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -0.63

References

1. Harrison TJ, Bauer D, Berdichevsky A, Chen X, Duvadie R, Hoogheem B, Hatsis P, Liu Q, Mao J, Miduturu V, Rocheford E, Zecri F, Zessis R, Zheng R, Zhu Q, Streeper R, Patel SJ..  (2019)  Successful Strategies for Mitigation of a Preclinical Signal for Phototoxicity in a DGAT1 Inhibitor.,  10  (8): [PMID:31413796] [10.1021/acsmedchemlett.9b00117]

Source

Source(1):

• Scientific Literature