NPASS drugs

Drug Information

Drug ID:	NPD7448
Drug Name:	ZD-7944
Molecular Formula:	C30H34Cl2N2O2S
Canonical SMILES:	CN(C(=O)c1ccccc1)C[C@H](c1ccc(c(c1)Cl)Cl)CCN1CCC(CC1)c1ccccc1S(=O)C
Standard InCHI:	InChI=1S/C30H34Cl2N2O2S/c1-33(30(35)23-8-4-3-5-9-23)21-25(24-12-13-27(31)28(32)20-24)16-19-34-17-14-22(15-18-34)26-10-6-7-11-29(26)37(2)36/h3-13,20,22,25H,14-19,21H2,1-2H3/t25-,37?/m1/s1
Standard InCHIKey:	PSBJVJSCZRKRDI-JWPKJQAESA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7448

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	282
0.1-0.2	2158
0.2-0.3	9293
0.3-0.4	14623
0.4-0.5	4228
0.5-0.6	295
0.6-0.7	10
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7312	NPC313850
Remote Similarity	0.6667	NPC316906
Remote Similarity	0.6603	NPC79698
Remote Similarity	0.6554	NPC181390
Remote Similarity	0.6398	NPC126458
Remote Similarity	0.6358	NPC473962
Remote Similarity	0.6259	NPC167336
Remote Similarity	0.6258	NPC320656
Remote Similarity	0.6149	NPC473418
Remote Similarity	0.6104	NPC113099
Remote Similarity	0.6067	NPC55529
Remote Similarity	0.5944	NPC473661
Remote Similarity	0.5903	NPC71140
Remote Similarity	0.5875	NPC302169
Remote Similarity	0.5868	NPC32858
Remote Similarity	0.5868	NPC194857
Remote Similarity	0.5862	NPC256452
Remote Similarity	0.586	NPC473573
Remote Similarity	0.5799	NPC313352
Remote Similarity	0.5796	NPC246904
Remote Similarity	0.5796	NPC471318
Remote Similarity	0.5786	NPC476440
Remote Similarity	0.5776	NPC27833
Remote Similarity	0.5714	NPC226143
Remote Similarity	0.5706	NPC266425
Remote Similarity	0.5704	NPC305602
Remote Similarity	0.5704	NPC17497
Remote Similarity	0.5686	NPC45033
Remote Similarity	0.564	NPC325599
Remote Similarity	0.5625	NPC478040
Remote Similarity	0.5622	NPC73644

Drug Structure

NPD7448 OpenBabel08211712022D 37 40 0 0 1 0 0 0 0 0999 V2000 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 37 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 23 2 0 0 0 0 9 23 1 0 0 0 0 10 26 2 0 0 0 0 11 29 2 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 17 34 1 0 0 0 0 18 34 1 0 0 0 0 19 34 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 33 1 0 0 0 0 22 26 1 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 25 16 1 6 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 37 1 0 0 0 0 30 33 1 0 0 0 0 30 35 2 0 0 0 0 36 37 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001817
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	556.17
ALogP	-0.8794
MLogP	3.99
XLogP	7.07
HDA	4
HBD	0
Rotatable Bonds	14
TPSA	59.83
RO5 Violation	1