ID: ALA5267402

Max Phase: Preclinical

Molecular Formula: C48H62FN3O14

Molecular Weight: 924.03

Representations

Canonical SMILES:  CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@@H]3O[C@H](CN4CCOCC4)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ncccc4F)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C

Standard InChI:  InChI=1S/C48H62FN3O14/c1-26-30(61-42(56)36(54)35(34-29(49)15-12-18-50-34)51-43(57)66-44(3,4)5)23-48(58)40(64-41(55)28-13-10-9-11-14-28)38-46(8,17-16-31-47(38,25-60-31)65-27(2)53)39-37(33(26)45(48,6)7)62-32(63-39)24-52-19-21-59-22-20-52/h9-15,18,30-32,35-40,54,58H,16-17,19-25H2,1-8H3,(H,51,57)/t30-,31+,32+,35-,36+,37+,38-,39+,40-,46+,47-,48+/m0/s1

Standard InChI Key:  NKGWMDQOGZAWQF-PDMRSDMXSA-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: 924.03

Molecular Weight (Monoisotopic): 923.4216

AlogP: 4.34

#Rotatable Bonds: 10

Polar Surface Area: 210.74

Molecular Species: NEUTRAL

HBA: 16

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.75

CX Basic pKa: 5.56

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.17

Np Likeness Score: 1.05

References

1. Wu YJ, Meanwell NA..  (2021)  Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design.,  64  (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790]

Source

Source(1):

• Scientific Literature