ID: ALA5192527

Max Phase: Preclinical

Molecular Formula: C30H41N9O7S

Molecular Weight: 671.78

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CC5(CCN(C(=O)OCCN6CCOCC6)CC5)c5ccccc54)ncnc32)C[C@@H]1O

Standard InChI:  InChI=1S/C30H41N9O7S/c31-47(42,43)46-18-20-15-21(16-25(20)40)39-28-26(35-36-39)27(32-19-33-28)34-24-17-30(23-4-2-1-3-22(23)24)5-7-38(8-6-30)29(41)45-14-11-37-9-12-44-13-10-37/h1-4,19-21,24-25,40H,5-18H2,(H2,31,42,43)(H,32,33,34)/t20-,21+,24-,25-/m0/s1

Standard InChI Key:  GSIDFCOQKJFHGK-JQOLTRQRSA-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: 671.78

Molecular Weight (Monoisotopic): 671.2850

AlogP: 1.11

#Rotatable Bonds: 9

Polar Surface Area: 200.15

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.40

CX Basic pKa: 6.06

CX LogP: 0.03

CX LogD: 0.01

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.29

Np Likeness Score: -0.69

References

1. Xiong C, Zhou L, Tan J, Song S, Bao X, Zhang N, Ding H, Zhao J, He JX, Miao ZH, Zhang A..  (2021)  Development of Potent NEDD8-Activating Enzyme Inhibitors Bearing a Pyrimidotriazole Scaffold.,  64  (9.0): [PMID:33857374] [10.1021/acs.jmedchem.1c00242]

Source

Source(1):

• Scientific Literature