ID: ALA5187942

Chembl Id: CHEMBL5187942

PubChem CID: 166603950

Max Phase: Preclinical

Molecular Formula: C32H48BrN3O4

Molecular Weight: 618.66

Names and Identifiers

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC1[C@]23C=C[C@]2(C[C@@H](OC(=O)CBr)CC[C@]12C)n1c(=O)n(C)c(=O)n13

Standard InChI:  InChI=1S/C32H48BrN3O4/c1-20(2)8-7-9-21(3)23-10-11-24-29(23,4)14-13-25-30(5)15-12-22(40-26(37)19-33)18-31(30)16-17-32(24,25)36-28(39)34(6)27(38)35(31)36/h16-17,20-25H,7-15,18-19H2,1-6H3/t21-,22+,23-,24-,25?,29-,30-,31-,32+/m1/s1

Standard InChI Key:  LBFDLJSQMPCWKK-RBRUHCLLSA-N

Alternative Forms

1. Parent:

   

   ALA5187942

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 618.66

Molecular Weight (Monoisotopic): 617.2828

AlogP: 5.72

#Rotatable Bonds: 7

Polar Surface Area: 75.23

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.68

CX LogD: 6.68

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: 1.52

References

1. Khazan N, Kim KK, Hansen JN, Singh NA, Moore T, Snyder CWA, Pandita R, Strawderman M, Fujihara M, Takamura Y, Jian Y, Battaglia N, Yano N, Teramoto Y, Arnold LA, Hopson R, Kishor K, Nayak S, Ojha D, Sharon A, Ashton JM, Wang J, Milano MT, Miyamoto H, Linehan DC, Gerber SA, Kawar N, Singh AP, Tabdanov ED, Dokholyan NV, Kakuta H, Jurutka PW, Schor NF, Rowswell-Turner RB, Singh RK, Moore RG..  (2022)  Identification of a Vitamin-D Receptor Antagonist, MeTC7, which Inhibits the Growth of Xenograft and Transgenic Tumors In Vivo.,  65  (8.0): [PMID:35404047] [10.1021/acs.jmedchem.1c01878]

Source

Source(1):

• Scientific Literature