ID: ALA5174887

Max Phase: Preclinical

Molecular Formula: C54H74N12O10

Molecular Weight: 1051.26

Representations

Canonical SMILES:  CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(CC5CCN(C(=O)CCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)c(OC)c2)nc1NC1CCOCC1

Standard InChI:  InChI=1S/C54H74N12O10/c1-3-40-50(57-36-15-27-74-28-16-36)61-51(48(59-40)49(55)69)58-37-7-8-42(44(33-37)73-2)64-21-13-38(14-22-64)63-25-23-62(24-26-63)34-35-11-19-65(20-12-35)46(68)17-29-75-31-32-76-30-18-56-41-6-4-5-39-47(41)54(72)66(53(39)71)43-9-10-45(67)60-52(43)70/h4-8,33,35-36,38,43,56H,3,9-32,34H2,1-2H3,(H2,55,69)(H2,57,58,61)(H,60,67,70)

Standard InChI Key:  DHNLOJYVXRNBJX-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: 1051.26

Molecular Weight (Monoisotopic): 1050.5651

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