Details of the Drug

General Information of Drug (ID: DM9LH10)

Drug Name

Vadastuximab talirine

Synonyms

vadastuximab talirine; Vadastuximab talirine [INN]; Vadastuximab talirine [USAN]; Vadastuximab talirine [WHO-DD]; UNII-T13V17U431; T13V17U431; UNII-X1TW58ZV0U component BNJNAEJASPUJTO-DUOHOMBCSA-N; 1436390-64-5

Indication

Disease Entry	ICD 11	Status	REF
Acute myeloid leukaemia	2A60	Phase 3	[1]
Myelodysplastic syndrome	2A37	Phase 2	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

1210.4

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

27

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C63H71N9O14S
IUPAC Name: (2R)-3-[(3R)-1-[6-[[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid
Canonical SMILES: C[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN9C(=O)C[C@H](C9=O)SC[C@@H](C(=O)O)N
InChI: InChI=1S/C63H71N9O14S/c1-35(2)57(69-55(73)11-8-7-9-20-70-56(74)29-54(62(70)79)87-34-47(64)63(80)81)59(76)67-36(3)58(75)68-41-16-12-37(13-17-41)39-23-42-30-65-48-27-52(50(83-5)25-45(48)60(77)71(42)32-39)85-21-10-22-86-53-28-49-46(26-51(53)84-6)61(78)72-33-40(24-43(72)31-66-49)38-14-18-44(82-4)19-15-38/h12-19,25-28,30-33,35-36,42-43,47,54,57H,7-11,20-24,29,34,64H2,1-6H3,(H,67,76)(H,68,75)(H,69,73)(H,80,81)/t36-,42-,43-,47-,54+,57-/m0/s1
InChIKey: BNJNAEJASPUJTO-DUOHOMBCSA-N