ID: ALA5271171

Max Phase: Preclinical

Molecular Formula: C40H58N6O8S

Molecular Weight: 783.01

Representations

Canonical SMILES:  NC(=O)c1cccc(-c2ccccc2NCC2CCN(C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)CC2)c1

Standard InChI:  InChI=1S/C40H58N6O8S/c41-39(49)31-7-5-6-30(26-31)32-8-1-2-9-33(32)43-27-29-12-16-46(17-13-29)37(48)14-18-51-20-22-53-24-25-54-23-21-52-19-15-42-36(47)11-4-3-10-35-38-34(28-55-35)44-40(50)45-38/h1-2,5-9,26,29,34-35,38,43H,3-4,10-25,27-28H2,(H2,41,49)(H,42,47)(H2,44,45,50)/t34-,35-,38-/m1/s1

Standard InChI Key:  SHUFXLJOIAHFQR-SKCCLWIMSA-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: 783.01

Molecular Weight (Monoisotopic): 782.4037

AlogP: 3.40

#Rotatable Bonds: 25

Polar Surface Area: 182.58

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.46

CX Basic pKa: 4.47

CX LogP: 1.14

CX LogD: 1.14

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.07

Np Likeness Score: -0.93

References

1. Mokhtarpour N, Sterling A, Garcia JJ, Gutierrez-Rivera L, Senevirathne P, Luisa Kadekaro A, Merino EJ..  (2023)  Identification of a Noxo1 inhibitor by addition of a polyethylene glycol chain.,  85  [PMID:37031566] [10.1016/j.bmc.2023.117274]

Source

Source(1):

• Scientific Literature