(2S)-3-[[2-[[3-[4-(adamantane-1-carbonylamino)butanoylamino]-5-guanidinobenzoyl]amino]acetyl]amino]-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid

ID: ALA4778229

Chembl Id: CHEMBL4778229

PubChem CID: 131977628

Max Phase: Preclinical

Molecular Formula: C39H51N9O9S

Molecular Weight: 821.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)Nc1cc(NC(=O)CCCNC(=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/C39H51N9O9S/c40-38(41)46-28-16-26(15-27(17-28)45-32(49)9-4-10-42-37(55)39-18-23-12-24(19-39)14-25(13-23)20-39)34(51)44-22-33(50)43-21-30(36(53)54)47-35(52)31-8-5-11-48(31)58(56,57)29-6-2-1-3-7-29/h1-3,6-7,15-17,23-25,30-31H,4-5,8-14,18-22H2,(H,42,55)(H,43,50)(H,44,51)(H,45,49)(H,47,52)(H,53,54)(H4,40,41,46)/t23?,24?,25?,30-,31-,39?/m0/s1

Standard InChI Key:  PTCMVGOQRMWOTP-MVBWARRXSA-N

Alternative Forms

1. Parent:

   

   ALA4778229

   ---

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: 821.96

Molecular Weight (Monoisotopic): 821.3530

AlogP: 1.31

#Rotatable Bonds: 17

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: -1.41

CX LogD: -1.42

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.06

Np Likeness Score: -1.17

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