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

ID: ALA4794201

Chembl Id: CHEMBL4794201

PubChem CID: 162674063

Max Phase: Preclinical

Molecular Formula: C40H53N9O9S

Molecular Weight: 835.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)Nc1cc(NC(=O)CCCCNC(=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/C40H53N9O9S/c41-39(42)47-29-17-27(16-28(18-29)46-33(50)10-4-5-11-43-38(56)40-19-24-13-25(20-40)15-26(14-24)21-40)35(52)45-23-34(51)44-22-31(37(54)55)48-36(53)32-9-6-12-49(32)59(57,58)30-7-2-1-3-8-30/h1-3,7-8,16-18,24-26,31-32H,4-6,9-15,19-23H2,(H,43,56)(H,44,51)(H,45,52)(H,46,50)(H,48,53)(H,54,55)(H4,41,42,47)/t24?,25?,26?,31-,32-,40?/m0/s1

Standard InChI Key:  PCEMPIMHMWVATP-OONSMZQZSA-N

Alternative Forms

1. Parent:

   

   ALA4794201

   ---

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: 835.98

Molecular Weight (Monoisotopic): 835.3687

AlogP: 1.70

#Rotatable Bonds: 18

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: 9.03

CX LogP: -0.97

CX LogD: -0.98

Aromatic Rings: 2

Heavy Atoms: 59

QED Weighted: 0.06

Np Likeness Score: -1.13

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