(3-{4-[2-({1-[3-(3-Cyclohexylamino-propylamino)-propyl]-1H-[1,2,3]triazol-4-ylmethyl}-amino)-6-methyl-pyrimidin-4-ylamino]-piperidin-1-yl}-3-oxo-propylamino)-acetic Acid

ID: ALA4064397

Chembl Id: CHEMBL4064397

PubChem CID: 118965395

Max Phase: Preclinical

Molecular Formula: C30H51N11O3

Molecular Weight: 613.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NC2CCN(C(=O)CCNCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1

Standard InChI:  InChI=1S/C30H51N11O3/c1-23-19-27(36-25-10-17-40(18-11-25)28(42)9-15-32-21-29(43)44)37-30(35-23)34-20-26-22-41(39-38-26)16-6-13-31-12-5-14-33-24-7-3-2-4-8-24/h19,22,24-25,31-33H,2-18,20-21H2,1H3,(H,43,44)(H2,34,35,36,37)

Standard InChI Key:  AIETUBHCUYNJHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4064397

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 613.81

Molecular Weight (Monoisotopic): 613.4176

AlogP: 1.75

#Rotatable Bonds: 19

Polar Surface Area: 174.25

Molecular Species: ZWITTERION

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.91

CX Basic pKa: 10.73

CX LogP: -2.78

CX LogD: -7.32

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -1.45

References

1. Wu CH, Song JS, Kuan HH, Wu SH, Chou MC, Jan JJ, Tsou LK, Ke YY, Chen CT, Yeh KC, Wang SY, Yeh TK, Tseng CT, Huang CL, Wu MH, Kuo PC, Lee CJ, Shia KS..  (2018)  Development of Stem-Cell-Mobilizing Agents Targeting CXCR4 Receptor for Peripheral Blood Stem Cell Transplantation and Beyond.,  61  (3): [PMID:29314840] [10.1021/acs.jmedchem.7b01322]

Source

Source(1):

• Scientific Literature