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

ID: ALA4749110

Chembl Id: CHEMBL4749110

PubChem CID: 162649513

Max Phase: Preclinical

Molecular Formula: C38H49N9O9S

Molecular Weight: 807.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)Nc1cc(NC(=O)CCNC(=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/C38H49N9O9S/c39-37(40)45-27-15-25(14-26(16-27)44-31(48)8-9-41-36(54)38-17-22-11-23(18-38)13-24(12-22)19-38)33(50)43-21-32(49)42-20-29(35(52)53)46-34(51)30-7-4-10-47(30)57(55,56)28-5-2-1-3-6-28/h1-3,5-6,14-16,22-24,29-30H,4,7-13,17-21H2,(H,41,54)(H,42,49)(H,43,50)(H,44,48)(H,46,51)(H,52,53)(H4,39,40,45)/t22?,23?,24?,29-,30-,38?/m0/s1

Standard InChI Key:  SAFQBUKUEAMDGO-GAQHEQIDSA-N

Alternative Forms

1. Parent:

   

   ALA4749110

   ---

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: 807.93

Molecular Weight (Monoisotopic): 807.3374

AlogP: 0.92

#Rotatable Bonds: 16

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: -1.70

CX LogD: -1.71

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.08

Np Likeness Score: -1.23

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