(S)-3-(2-(3-(4-aminobutanamido)-5-guanidinobenzamido)acetamido)-2-((S)-1-(phenylsulfonyl)pyrrolidine-2-carboxamido)propanoic acid

ID: ALA4750706

PubChem CID: 131965382

Max Phase: Preclinical

Molecular Formula: C28H37N9O8S

Molecular Weight: 659.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)Nc1cc(NC(=O)CCCN)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1

Standard InChI:  InChI=1S/C28H37N9O8S/c29-10-4-9-23(38)34-18-12-17(13-19(14-18)35-28(30)31)25(40)33-16-24(39)32-15-21(27(42)43)36-26(41)22-8-5-11-37(22)46(44,45)20-6-2-1-3-7-20/h1-3,6-7,12-14,21-22H,4-5,8-11,15-16,29H2,(H,32,39)(H,33,40)(H,34,38)(H,36,41)(H,42,43)(H4,30,31,35)/t21-,22-/m0/s1

Standard InChI Key:  MGRPJUCLIBBWKX-VXKWHMMOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4750706

   ---

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

Calculated Properties

Molecular Weight: 659.73

Molecular Weight (Monoisotopic): 659.2486

AlogP: -1.06

#Rotatable Bonds: 15

Polar Surface Area: 279.00

Molecular Species: ZWITTERION

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.04

CX Basic pKa: 10.03

CX LogP: -4.62

CX LogD: -5.88

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.08

Np Likeness Score: -1.19

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