ID: ALA2180566

Max Phase: Preclinical

Molecular Formula: C28H28BrN5O2

Molecular Weight: 546.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccc(Oc4ccccc4)cc3)nc(Br)c3cccnc23)CC1

Standard InChI:  InChI=1S/C28H28BrN5O2/c29-27-23-7-4-16-31-24(23)25(33-20-12-10-19(30)11-13-20)26(34-27)28(35)32-17-18-8-14-22(15-9-18)36-21-5-2-1-3-6-21/h1-9,14-16,19-20,33H,10-13,17,30H2,(H,32,35)/t19-,20-

Standard InChI Key:  PMMWECVVZKUIQJ-MXVIHJGJSA-N

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

Properties

Molecular Weight: 546.47

Molecular Weight (Monoisotopic): 545.1426

AlogP: 5.80

#Rotatable Bonds: 7

Polar Surface Area: 102.16

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.19

CX Basic pKa: 10.45

CX LogP: 5.00

CX LogD: 2.26

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -0.97

References

1. Zeng LF, Wang Y, Kazemi R, Xu S, Xu ZL, Sanchez TW, Yang LM, Debnath B, Odde S, Xie H, Zheng YT, Ding J, Neamati N, Long YQ..  (2012)  Repositioning HIV-1 integrase inhibitors for cancer therapeutics: 1,6-naphthyridine-7-carboxamide as a promising scaffold with drug-like properties.,  55  (22): [PMID:23098137] [10.1021/jm300667v]

Source

Source(1):

• Scientific Literature