ID: ALA2103751

Max Phase: Phase

Molecular Formula: C35H45Cl2NO6

Molecular Weight: 646.65

Molecule Type: Small molecule

Representations

Synonyms (7): Prednimustine | Prednisolone chlorambucil ester | Sterecyt | Stereocyt | LEO-1031 | NSC-134087 | NSC-171345
Synonyms from Alternative Forms(7):

Canonical SMILES:  C[C@]12C=CC(=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)CCCc1ccc(N(CCCl)CCCl)cc1

Standard InChI:  InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1

Standard InChI Key:  HFVNWDWLWUCIHC-GUPDPFMOSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 646.65

Molecular Weight (Monoisotopic): 645.2624

AlogP: 5.42

#Rotatable Bonds: 12

Polar Surface Area: 104.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.61

CX Basic pKa: 1.72

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: 1.19

References

1. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F..  (2008)  Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.,  51  (21): [PMID:18834112] [10.1021/jm800656v]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

3. WHO Anatomical Therapeutic Chemical Classification, 

4. Unpublished dataset, 

Source

Source(4):

• Scientific Literature
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification