ID: ALA4531187

Max Phase: Preclinical

Molecular Formula: C40H41N7O6S3

Molecular Weight: 812.01

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc4sc(C(=O)NCC(C)(C)SSC)cc4c3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O

Standard InChI:  InChI=1S/C40H41N7O6S3/c1-40(2,56-54-5)22-42-37(49)33-17-24-15-25(12-13-32(24)55-33)43-38(50)36-45-34(21-46(36)3)44-35(48)11-8-14-53-31-19-28-27(18-30(31)52-4)39(51)47-26(20-41-28)16-23-9-6-7-10-29(23)47/h6-7,9-10,12-13,15,17-21,26H,8,11,14,16,22H2,1-5H3,(H,42,49)(H,43,50)(H,44,48)/t26-/m0/s1

Standard InChI Key:  YDAOFQBPUHTSEY-SANMLTNESA-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: 812.01

Molecular Weight (Monoisotopic): 811.2280

AlogP: 7.50

#Rotatable Bonds: 14

Polar Surface Area: 156.25

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.39

CX Basic pKa: 3.77

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 5

Heavy Atoms: 56

QED Weighted: 0.08

Np Likeness Score: -0.85

References

1. Reid EE, Archer KE, Shizuka M, McShea MA, Maloney EK, Ab O, Lanieri L, Wilhelm A, Ponte JF, Yoder NC, Chari RVJ, Miller ML..  (2019)  Design, synthesis and evaluation of novel, potent DNA alkylating agents and their antibody-drug conjugates (ADCs).,  29  (17): [PMID:31350125] [10.1016/j.bmcl.2019.07.031]

Source

Source(1):

• Scientific Literature