ID: ALA4747956

Max Phase: Preclinical

Molecular Formula: C21H32N6O6S

Molecular Weight: 496.59

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCCCCC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C21H32N6O6S/c22-21(23)24-12-6-2-5-11-18(28)25-14-16(20(30)31)26-19(29)17-10-7-13-27(17)34(32,33)15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14H2,(H,25,28)(H,26,29)(H,30,31)(H4,22,23,24)/t16-,17-/m0/s1

Standard InChI Key:  ZJLLVRHQFNOZTN-IRXDYDNUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 496.59

Molecular Weight (Monoisotopic): 496.2104

AlogP: -0.43

#Rotatable Bonds: 13

Polar Surface Area: 194.78

Molecular Species: ZWITTERION

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.30

CX Basic pKa: 12.05

CX LogP: -2.24

CX LogD: -2.24

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.12

Np Likeness Score: -0.83

References

1. Sundaram A,Chen C,Isik Reed N,Liu S,Ki Yeon S,McIntosh J,Tang YZ,Yang H,Adler M,Beresis R,Seiple IB,Sheppard D,DeGrado WF,Jo H.  (2020)  Dual antagonists of α5β1/αvβ1 integrin for airway hyperresponsiveness.,  30  (22): [PMID:33007395] [10.1016/j.bmcl.2020.127578]

Source

Source(1):

• Scientific Literature