11beta,17alpha,21-trihydrogenpregn-4-ene-3,20-dione 21-[bis(2-chloroethyl)carbamate]

ID: ALA3273977

Chembl Id: CHEMBL3273977

PubChem CID: 53929695

Max Phase: Preclinical

Molecular Formula: C26H37Cl2NO6

Molecular Weight: 530.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)N(CCCl)CCCl

Standard InChI:  InChI=1S/C26H37Cl2NO6/c1-24-7-5-17(30)13-16(24)3-4-18-19-6-8-26(34,25(19,2)14-20(31)22(18)24)21(32)15-35-23(33)29(11-9-27)12-10-28/h13,18-20,22,31,34H,3-12,14-15H2,1-2H3/t18-,19-,20-,22+,24-,25-,26-/m0/s1

Standard InChI Key:  IQGFQUCPOMICOL-OKKNSTDLSA-N

Alternative Forms

1. Parent:

   

   ALA3273977

   [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N,N-bis(2-chloroethyl)carbamate

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: 530.49

Molecular Weight (Monoisotopic): 529.1998

AlogP: 3.71

#Rotatable Bonds: 7

Polar Surface Area: 104.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.53

CX Basic pKa: ┄

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: 1.53

References

1. El Masry AH, Braun VC, Nielsen CJ, Pratt WB..  (1977)  Synthesis and biological action of two glucocorticoid alkylating agents.,  20  (9): [PMID:926113] [10.1021/jm00219a005]

Source

Source(1):

• Scientific Literature