[14C](S)-benzyl 2-((S)-1-(2-((S)-2-(2-(4-(bis(2-chloroethyl)amino)phenylamino)-2-oxoethylcarbamoyl)pyrrolidin-1-yl)-2-oxoethylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidine-1-carboxylate

ID: ALA3250505

Chembl Id: CHEMBL3250505

PubChem CID: 90674492

Max Phase: Preclinical

Molecular Formula: C38H51Cl2N7O7

Molecular Weight: 788.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)O[14CH2]c1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)Nc1ccc(N(CCCl)CCCl)cc1

Standard InChI:  InChI=1S/C38H51Cl2N7O7/c1-26(2)22-30(44-37(52)32-11-7-19-47(32)38(53)54-25-27-8-4-3-5-9-27)35(50)42-24-34(49)46-18-6-10-31(46)36(51)41-23-33(48)43-28-12-14-29(15-13-28)45(20-16-39)21-17-40/h3-5,8-9,12-15,26,30-32H,6-7,10-11,16-25H2,1-2H3,(H,41,51)(H,42,50)(H,43,48)(H,44,52)/t30-,31-,32-/m0/s1/i25+2

Standard InChI Key:  SCJZRTLUUMTJHZ-LZBOUEAOSA-N

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: 788.77

Molecular Weight (Monoisotopic): 787.3227

AlogP: 3.46

#Rotatable Bonds: 18

Polar Surface Area: 169.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.97

CX Basic pKa: 1.48

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.17

Np Likeness Score: -0.98

References

1. Marquisee MJ, Kauer JC..  (1978)  Collagenase-sensitive peptidyl-nitrogen mustards as potential antitumor agents.,  21  (12): [PMID:214558] [10.1021/jm00210a003]

Source

Source(1):

• Scientific Literature