ID: ALA4740822

Max Phase: Preclinical

Molecular Formula: C22H35N7O6S

Molecular Weight: 525.63

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C22H35N7O6S/c23-21(24)25-12-6-1-2-7-13-26-22(33)27-15-17(20(31)32)28-19(30)18-11-8-14-29(18)36(34,35)16-9-4-3-5-10-16/h3-5,9-10,17-18H,1-2,6-8,11-15H2,(H,28,30)(H,31,32)(H4,23,24,25)(H2,26,27,33)/t17-,18-/m0/s1

Standard InChI Key:  VTZMVMKHYIBVPC-ROUUACIJSA-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: 525.63

Molecular Weight (Monoisotopic): 525.2370

AlogP: -0.25

#Rotatable Bonds: 14

Polar Surface Area: 206.81

Molecular Species: ZWITTERION

HBA: 6

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.27

CX Basic pKa: 12.02

CX LogP: -2.17

CX LogD: -2.17

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.10

Np Likeness Score: -0.95

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