ID: ALA5187220

Max Phase: Preclinical

Molecular Formula: C36H32N8O7

Molecular Weight: 688.70

Representations

Canonical SMILES:  NC(=O)CC[C@@H](C(=O)Nc1cccc(Oc2ccccc2)c1)n1cc(CNC(=O)c2ccc3ncn(CC(=O)c4ccc(O)c(O)c4)c3c2)nn1

Standard InChI:  InChI=1S/C36H32N8O7/c37-34(48)14-12-29(36(50)40-24-5-4-8-27(17-24)51-26-6-2-1-3-7-26)44-19-25(41-42-44)18-38-35(49)23-9-11-28-30(15-23)43(21-39-28)20-33(47)22-10-13-31(45)32(46)16-22/h1-11,13,15-17,19,21,29,45-46H,12,14,18,20H2,(H2,37,48)(H,38,49)(H,40,50)/t29-/m0/s1

Standard InChI Key:  QUPGQQQDAHDFGU-LJAQVGFWSA-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: 688.70

Molecular Weight (Monoisotopic): 688.2394

AlogP: 4.09

#Rotatable Bonds: 14

Polar Surface Area: 216.58

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.84

CX Basic pKa: 5.23

CX LogP: 2.86

CX LogD: 2.72

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.08

Np Likeness Score: -1.22

References

1. Bassi G, Favalli N, Pellegrino C, Onda Y, Scheuermann J, Cazzamalli S, Manz MG, Neri D..  (2021)  Specific Inhibitor of Placental Alkaline Phosphatase Isolated from a DNA-Encoded Chemical Library Targets Tumor of the Female Reproductive Tract.,  64  (21.0): [PMID:34709820] [10.1021/acs.jmedchem.1c01103]

Source

Source(1):

• Scientific Literature