(2S)-3-[[2-[[3-[[2-(adamantane-1-carbonylamino)acetyl]amino]-5-guanidinobenzoyl]amino]acetyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid

ID: ALA4756339

Chembl Id: CHEMBL4756339

PubChem CID: 162655545

Max Phase: Preclinical

Molecular Formula: C37H47N9O9S

Molecular Weight: 793.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)Nc1cc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1

Standard InChI:  InChI=1S/C37H47N9O9S/c38-36(39)44-26-13-24(12-25(14-26)43-31(48)20-42-35(53)37-15-21-9-22(16-37)11-23(10-21)17-37)32(49)41-19-30(47)40-18-28(34(51)52)45-33(50)29-7-4-8-46(29)56(54,55)27-5-2-1-3-6-27/h1-3,5-6,12-14,21-23,28-29H,4,7-11,15-20H2,(H,40,47)(H,41,49)(H,42,53)(H,43,48)(H,45,50)(H,51,52)(H4,38,39,44)/t21?,22?,23?,28-,29-,37?/m0/s1

Standard InChI Key:  SQTQEWRATPPDHW-QRFGUKROSA-N

Alternative Forms

1. Parent:

   

   ALA4756339

   ---

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: 793.90

Molecular Weight (Monoisotopic): 793.3217

AlogP: 0.53

#Rotatable Bonds: 15

Polar Surface Area: 282.08

Molecular Species: ZWITTERION

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.03

CX Basic pKa: 8.99

CX LogP: -1.94

CX LogD: -1.95

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.09

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