ID: ALA4452530

Max Phase: Preclinical

Molecular Formula: C41H52ClN11O13

Molecular Weight: 942.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=O)N2CC(CCl)c3c2cc(O)c2[nH]c(C(N)=O)cc32)cc1

Standard InChI:  InChI=1S/C41H52ClN11O13/c1-18(2)32(52-29(55)11-9-24(38(62)63)50-41(66)51-25(39(64)65)10-12-30(56)57)36(60)49-23(4-3-13-46-40(44)45)35(59)47-21-7-5-19(6-8-21)37(61)53-17-20(16-42)31-22-14-26(34(43)58)48-33(22)28(54)15-27(31)53/h5-8,14-15,18,20,23-25,32,48,54H,3-4,9-13,16-17H2,1-2H3,(H2,43,58)(H,47,59)(H,49,60)(H,52,55)(H,56,57)(H,62,63)(H,64,65)(H4,44,45,46)(H2,50,51,66)/t20?,23-,24-,25-,32-/m0/s1

Standard InChI Key:  VZDMODJDEIAICS-YLRAJGTISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 942.38

Molecular Weight (Monoisotopic): 941.3435

AlogP: 0.63

#Rotatable Bonds: 23

Polar Surface Area: 401.65

Molecular Species: ZWITTERION

HBA: 11

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.03

CX Basic pKa: 14.34

CX LogP: -3.24

CX LogD: -9.69

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.03

Np Likeness Score: -0.19

References

1. Beekman AM, Cominetti MMD, Cartwright OC, Boger DL, Searcey M..  (2019)  A small molecule drug conjugate (SMDC) of DUPA and a duocarmycin built on the solid phase.,  10  (12): [PMID:32879717] [10.1039/C9MD00279K]

Source

Source(1):

• Scientific Literature