ID: ALA5177221

Max Phase: Preclinical

Molecular Formula: C37H60N2O5

Molecular Weight: 612.90

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)NCCN6CCOCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C37H60N2O5/c1-24(2)25-10-15-37(31(40)41)17-16-35(6)26(30(25)37)8-9-28-34(5)13-12-29(33(3,4)27(34)11-14-36(28,35)7)44-32(42)38-18-19-39-20-22-43-23-21-39/h25-30H,1,8-23H2,2-7H3,(H,38,42)(H,40,41)/t25-,26+,27-,28+,29-,30+,34-,35+,36+,37-/m0/s1

Standard InChI Key:  BSYIHZUWQRIXAR-DWKDZXJCSA-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: 612.90

Molecular Weight (Monoisotopic): 612.4502

AlogP: 7.16

#Rotatable Bonds: 6

Polar Surface Area: 88.10

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.44

CX Basic pKa: 6.07

CX LogP: 5.05

CX LogD: 3.93

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.31

Np Likeness Score: 1.79

References

1. Zhang Y, Ye S, Wang Y, Wang C, Zhu Y, Wu Y, Zhang Y, Zhang H, Miao Z..  (2022)  Discovery and optimization of betulinic acid derivatives as novel potent CD73 inhibitors.,  59  [PMID:35217359] [10.1016/j.bmc.2022.116672]

Source

Source(1):

• Scientific Literature