ID: ALA4764427

Max Phase: Preclinical

Molecular Formula: C20H31N7O6S

Molecular Weight: 497.58

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C20H31N7O6S/c21-19(22)23-10-4-5-11-24-20(31)25-13-15(18(29)30)26-17(28)16-9-6-12-27(16)34(32,33)14-7-2-1-3-8-14/h1-3,7-8,15-16H,4-6,9-13H2,(H,26,28)(H,29,30)(H4,21,22,23)(H2,24,25,31)/t15-,16-/m0/s1

Standard InChI Key:  IUFCIFVCEOUHLU-HOTGVXAUSA-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: 497.58

Molecular Weight (Monoisotopic): 497.2057

AlogP: -1.03

#Rotatable Bonds: 12

Polar Surface Area: 206.81

Molecular Species: ZWITTERION

HBA: 6

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.27

CX Basic pKa: 12.04

CX LogP: -3.06

CX LogD: -3.06

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.11

Np Likeness Score: -1.03

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