6-amino-N-(2-((S)-2-(N-(2-aminoethyl)-3-mercaptopropanamido)-5-guanidinopentanamido)ethyl)-N-((S)-1-(2-(N-((S)-1,6-diamino-1-oxohexan-2-yl)-5-guanidinopentanamido)ethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)hexanamide

ID: ALA4560084

Chembl Id: CHEMBL4560084

PubChem CID: 155543434

Max Phase: Preclinical

Molecular Formula: C39H75N17O6S

Molecular Weight: 910.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCCCC(=O)N(CCNC(=O)[C@H](Cc1c[nH]cn1)N(CCNC(=O)[C@H](CCCNC(=N)N)N(CCN)C(=O)CCS)C(=O)CCCCCN)[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C39H75N17O6S/c40-14-5-1-2-11-33(58)56(23-20-49-36(61)30(10-8-18-52-39(46)47)54(21-16-42)34(59)13-24-63)31(25-28-26-48-27-53-28)37(62)50-19-22-55(29(35(43)60)9-3-6-15-41)32(57)12-4-7-17-51-38(44)45/h26-27,29-31,63H,1-25,40-42H2,(H2,43,60)(H,48,53)(H,49,61)(H,50,62)(H4,44,45,51)(H4,46,47,52)/t29-,30-,31-/m0/s1

Standard InChI Key:  WNSYGDVXFUPAQZ-CHQNGUEUSA-N

Alternative Forms

1. Parent:

   

   ALA4560084

   ---

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: 910.21

Molecular Weight (Monoisotopic): 909.5807

AlogP: -2.90

#Rotatable Bonds: 36

Polar Surface Area: 392.76

Molecular Species: BASE

HBA: 13

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 19

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.10

CX Basic pKa: 13.15

CX LogP: -5.00

CX LogD: -16.33

Aromatic Rings: 1

Heavy Atoms: 63

QED Weighted: 0.01

Np Likeness Score: -0.14

References

1. Nguyen HT, Guégan JP, Best D, van de Weghe P, Levoin N, Legembre P, Jean M..  (2019)  Probing the side chain tolerance for inhibitors of the CD95/PLCγ1 interaction.,  29  (21): [PMID:31526605] [10.1016/j.bmcl.2019.126669]

2. Nguyen HT, Guégan JP, Poissonnier A, Jouan F, Best D, van de Weghe P, Vacher P, Levoin N, Legembre P, Jean M..  (2019)  Synthesis of peptidomimetics and chemo-biological tools for CD95/PLCγ1 interaction analysis.,  29  (16): [PMID:31301931] [10.1016/j.bmcl.2019.07.006]

Source

Source(1):

• Scientific Literature