(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[4-[(2Z)-2-[[4-(dimethylamino)phenyl]methylene]hydrazino]phenyl]methylamino]propanoic acid

ID: ALA5219909

PubChem CID: 168299835

Max Phase: Preclinical

Molecular Formula: C29H35Cl2N5O2

Molecular Weight: 556.54

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=N\Nc2ccc(CN[C@@H](Cc3ccc(N(CCCl)CCCl)cc3)C(=O)O)cc2)cc1

Standard InChI:  InChI=1S/C29H35Cl2N5O2/c1-35(2)26-11-7-24(8-12-26)21-33-34-25-9-3-23(4-10-25)20-32-28(29(37)38)19-22-5-13-27(14-6-22)36(17-15-30)18-16-31/h3-14,21,28,32,34H,15-20H2,1-2H3,(H,37,38)/b33-21-/t28-/m0/s1

Standard InChI Key:  BACKHDGUPPTUNZ-QPSGIHIHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5219909

   ---

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: 556.54

Molecular Weight (Monoisotopic): 555.2168

AlogP: 5.27

#Rotatable Bonds: 15

Polar Surface Area: 80.20

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.04

CX Basic pKa: 9.70

CX LogP: 4.08

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.13

Np Likeness Score: -0.91

References

1. Pahwa R, Chhabra J, Kumar R, Narang R..  (2022)  Melphalan: Recent insights on synthetic, analytical and medicinal aspects.,  238  [PMID:35665692] [10.1016/j.ejmech.2022.114494]

Source

Source(1):

• Scientific Literature