N-(3-(bis(2-hydroxyethyl)amino)propyl)-1-ethyl-4-(3-(4-(2-hydroxypropoxy)-3-methylphenyl)pentan-3-yl)-1H-pyrrole-2-carboxamide

ID: ALA4776851

PubChem CID: 162643154

Max Phase: Preclinical

Molecular Formula: C29H47N3O5

Molecular Weight: 517.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1cc(C(CC)(CC)c2ccc(OCC(C)O)c(C)c2)cc1C(=O)NCCCN(CCO)CCO

Standard InChI:  InChI=1S/C29H47N3O5/c1-6-29(7-2,24-10-11-27(22(4)18-24)37-21-23(5)35)25-19-26(32(8-3)20-25)28(36)30-12-9-13-31(14-16-33)15-17-34/h10-11,18-20,23,33-35H,6-9,12-17,21H2,1-5H3,(H,30,36)

Standard InChI Key:  SDEQITKRNDIIKC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 37 38  0  0  0  0  0  0  0  0999 V2000
    1.8959  -21.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570  -20.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558  -21.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707  -21.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871  -21.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842  -20.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688  -19.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705  -22.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410  -21.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972  -19.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132  -20.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7063  -21.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138  -21.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237  -20.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692  -20.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458  -20.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2332  -21.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0785  -19.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084  -19.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793  -19.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3491  -18.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340  -18.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8986  -19.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268  -21.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121  -21.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522  -22.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3699  -22.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119  -22.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2313  -18.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0514  -18.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3840  -18.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2042  -18.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8966  -17.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2292  -16.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7417  -16.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5368  -17.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570  -17.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  3  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 16 17  2  0
 16 18  1  0
 14 16  1  0
 10 19  1  0
 10 20  1  0
 20 21  1  0
 19 22  1  0
 18 23  1  0
  9 24  1  0
 24 25  1  0
 25  1  1  0
 13 26  1  0
 26 27  1  0
 25 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 32 36  1  0
 36 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776851

   ---

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: 517.71

Molecular Weight (Monoisotopic): 517.3516

AlogP: 3.09

#Rotatable Bonds: 17

Polar Surface Area: 107.19

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.76

CX LogP: 2.98

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -0.84

References

1. Kang Z,Wang C,Tong Y,Li Y,Gao Y,Hou S,Hao M,Han X,Wang B,Wang Q,Zhang C.  (2021)  Novel Nonsecosteroidal Vitamin D Receptor Modulator Combined with Gemcitabine Enhances Pancreatic Cancer Therapy through Remodeling of the Tumor Microenvironment.,  64  (1.0): [PMID:33381963] [10.1021/acs.jmedchem.0c01197]

Source

Source(1):

• Scientific Literature