ID: ALA5185903

Max Phase: Preclinical

Molecular Formula: C35H32N10O6

Molecular Weight: 688.70

Representations

Canonical SMILES:  Cc1cc(-c2cnccn2)ccc1NC(=O)[C@@H](CCC(N)=O)n1cc(CNC(=O)c2ccc3ncn(CC(=O)c4ccc(O)c(O)c4)c3c2)nn1

Standard InChI:  InChI=1S/C35H32N10O6/c1-20-12-21(27-16-37-10-11-38-27)2-5-25(20)41-35(51)28(7-9-33(36)49)45-17-24(42-43-45)15-39-34(50)23-3-6-26-29(13-23)44(19-40-26)18-32(48)22-4-8-30(46)31(47)14-22/h2-6,8,10-14,16-17,19,28,46-47H,7,9,15,18H2,1H3,(H2,36,49)(H,39,50)(H,41,51)/t28-/m1/s1

Standard InChI Key:  LNYBACNHYCEJOT-MUUNZHRXSA-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): 688.2506

AlogP: 3.06

#Rotatable Bonds: 13

Polar Surface Area: 233.13

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.84

CX Basic pKa: 5.23

CX LogP: 1.47

CX LogD: 1.33

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.09

Np Likeness Score: -1.38

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