ID: ALA5175183

Max Phase: Preclinical

Molecular Formula: C36H58FN7O7S

Molecular Weight: 751.97

Representations

Canonical SMILES:  C[C@@H]1CCC[C@H](C)N1CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(N)=O)C(=O)NCCCSCc1ccc(F)cc1

Standard InChI:  InChI=1S/C36H58FN7O7S/c1-24-7-5-8-25(2)44(24)21-18-32(46)41-29(35(50)40-20-6-22-52-23-26-10-12-27(37)13-11-26)14-16-31(45)42-30(15-17-33(47)48)36(51)43-28(34(39)49)9-3-4-19-38/h10-13,24-25,28-30H,3-9,14-23,38H2,1-2H3,(H2,39,49)(H,40,50)(H,41,46)(H,42,45)(H,43,51)(H,47,48)/t24-,25+,28-,29-,30-/m0/s1

Standard InChI Key:  QOFHWWBCLNSSQZ-CUTDWWQESA-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: 751.97

Molecular Weight (Monoisotopic): 751.4102

AlogP: 1.93

#Rotatable Bonds: 25

Polar Surface Area: 226.05

Molecular Species: ZWITTERION

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.18

CX Basic pKa: 10.20

CX LogP: -2.13

CX LogD: -4.15

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.07

Np Likeness Score: -0.50

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