ID: ALA5177930

Max Phase: Preclinical

Molecular Formula: C58H82N12O12

Molecular Weight: 1139.37

Representations

Canonical SMILES:  CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(CC5CCN(C(=O)CCOCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)c(OC)c2)nc1NC1CCOCC1

Standard InChI:  InChI=1S/C58H82N12O12/c1-3-44-54(61-40-15-27-78-28-16-40)65-55(52(63-44)53(59)73)62-41-7-8-46(48(37-41)77-2)68-21-13-42(14-22-68)67-25-23-66(24-26-67)38-39-11-19-69(20-12-39)50(72)17-29-79-31-33-81-35-36-82-34-32-80-30-18-60-45-6-4-5-43-51(45)58(76)70(57(43)75)47-9-10-49(71)64-56(47)74/h4-8,37,39-40,42,47,60H,3,9-36,38H2,1-2H3,(H2,59,73)(H2,61,62,65)(H,64,71,74)

Standard InChI Key:  SCLMTSZFOUQTIR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 1139.37

Molecular Weight (Monoisotopic): 1138.6175

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Ohoka N, Suzuki M, Uchida T, Tsuji G, Tsukumo Y, Yoshida M, Inoue T, Demizu Y, Ohki H, Naito M..  (2022)  Development of Gilteritinib-Based Chimeric Small Molecules that Potently Induce Degradation of FLT3-ITD Protein.,  13  (12.0): [PMID:36518702] [10.1021/acsmedchemlett.2c00402]

Source

Source(1):

• Scientific Literature