ID: ALA5177043

Max Phase: Preclinical

Molecular Formula: C36H46ClN3O3

Molecular Weight: 604.24

Representations

Canonical SMILES:  Cc1cccc(Cl)c1CN1CCc2cc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)ccc2C1

Standard InChI:  InChI=1S/C36H46ClN3O3/c1-23-9-8-10-30(37)29(23)22-39-16-13-25-19-26(11-12-27(25)21-39)28-20-38-24(2)31(33(34(41)42)43-35(3,4)5)32(28)40-17-14-36(6,7)15-18-40/h8-12,19-20,33H,13-18,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1

Standard InChI Key:  KETKYQCQNXUIQX-XIFFEERXSA-N

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

Properties

Molecular Weight: 604.24

Molecular Weight (Monoisotopic): 603.3228

AlogP: 8.14

#Rotatable Bonds: 7

Polar Surface Area: 65.90

Molecular Species: ZWITTERION

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.68

CX Basic pKa: 8.76

CX LogP: 5.58

CX LogD: 5.33

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.29

Np Likeness Score: -0.55

References

1. Parcella K, Parcella K, Wang T, Eastman K, Zhang Z, Yin Z, Patel M, Tu Y, Zheng BZ, Walker MA, Saulnier MG, Frennesson D, Bowsher M, Gillis E, Peese K, Belema M, Cianci C, Dicker IB, McAuliffe B, Ding B, Falk P, Simmermacher J, Parker DD, Sivaprakasam P, Kish K, Lewis H, Hanumegowda U, Jenkins S, Kadow JF, Krystal M, Meanwell NA, Naidu BN..  (2022)  Discovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor.,  13  (6.0): [PMID:35707159] [10.1021/acsmedchemlett.2c00115]

Source

Source(1):

• Scientific Literature