ID: ALA3348820

Max Phase: Preclinical

Molecular Formula: C36H49N5O8S

Molecular Weight: 613.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O

Standard InChI:  InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31-,32-,33+;/m1./s1

Standard InChI Key:  NUBQKPWHXMGDLP-VLLMTPSCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 613.80

Molecular Weight (Monoisotopic): 613.3628

AlogP: 2.87

#Rotatable Bonds: 11

Polar Surface Area: 118.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.01

CX Basic pKa: 6.76

CX LogP: 2.81

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.26

Np Likeness Score: -0.42

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays