ID: ALA5177074

Max Phase: Preclinical

Molecular Formula: C50H66N12O8

Molecular Weight: 963.15

Representations

Canonical SMILES:  CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(CC5CCN(C(=O)CCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)c(OC)c2)nc1NC1CCOCC1

Standard InChI:  InChI=1S/C50H66N12O8/c1-3-36-46(53-32-16-27-70-28-17-32)57-47(44(55-36)45(51)65)54-33-7-8-38(40(29-33)69-2)60-21-14-34(15-22-60)59-25-23-58(24-26-59)30-31-12-19-61(20-13-31)42(64)11-18-52-37-6-4-5-35-43(37)50(68)62(49(35)67)39-9-10-41(63)56-48(39)66/h4-8,29,31-32,34,39,52H,3,9-28,30H2,1-2H3,(H2,51,65)(H2,53,54,57)(H,56,63,66)

Standard InChI Key:  XHNDOUVUVJOFQJ-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: 963.15

Molecular Weight (Monoisotopic): 962.5127

AlogP: 3.21

#Rotatable Bonds: 16

Polar Surface Area: 237.00

Molecular Species: BASE

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 8.65

CX LogP: 2.58

CX LogD: 1.32

Aromatic Rings: 3

Heavy Atoms: 70

QED Weighted: 0.13

Np Likeness Score: -1.07

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