ID: ALA3427166

Max Phase: Preclinical

Molecular Formula: C21H30N3NaO8S

Molecular Weight: 485.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]

Standard InChI:  InChI=1S/C21H31N3O8S.Na/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25;/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31);/q;+1/p-1/t15-,16-,17-,20?;/m0./s1

Standard InChI Key:  BSPJDKCMFIPBAW-KVIMGBSASA-M

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: 485.56

Molecular Weight (Monoisotopic): 485.1832

AlogP: 0.54

#Rotatable Bonds: 11

Polar Surface Area: 171.13

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.05

CX Basic pKa:

CX LogP: -0.55

CX LogD: -1.84

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: 0.25

References

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Source

Source(1):

• Scientific Literature