ID: ALA4582105

Max Phase: Preclinical

Molecular Formula: C23H23N3O4

Molecular Weight: 405.45

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)[nH]c2c1

Standard InChI:  InChI=1S/C23H23N3O4/c1-15-14-25(22(28)16-6-4-3-5-7-16)10-11-26(15)23(29)21(27)20-12-17-8-9-18(30-2)13-19(17)24-20/h3-9,12-13,15,24H,10-11,14H2,1-2H3

Standard InChI Key:  KDBRQRUZNGTCIF-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: 405.45

Molecular Weight (Monoisotopic): 405.1689

AlogP: 2.73

#Rotatable Bonds: 4

Polar Surface Area: 82.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.34

CX Basic pKa:

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.15

References

1. Wang T, Wallace OB, Zhang Z, Fang H, Yang Z, Robinson BA, Spicer TP, Gong YF, Blair WS, Shi PY, Lin PF, Deshpande M, Meanwell NA, Kadow JF..  (2019)  A survey of core replacements in indole-based HIV-1 attachment inhibitors.,  29  (11): [PMID:30940396] [10.1016/j.bmcl.2019.03.018]

Source

Source(1):

• Scientific Literature