NPASS drugs

Drug Information

Drug ID:	NPD7652
Drug Name:	SDZ-MTH-958
Molecular Formula:	C31H57BN4O6Si
Canonical SMILES:	NCCCC[C@@H](B1O[C@H]2[C@](O1)(C)[C@H]1CC(C2)C1(C)C)N=C([C@@H]1CCCN1C(=O)[C@@H](C[Si](C)(C)C)N=C(OC(C)(C)C)O)O
Standard InCHI:	InChI=1S/C31H57BN4O6Si/c1-29(2,3)40-28(39)34-21(19-43(7,8)9)27(38)36-16-12-13-22(36)26(37)35-25(14-10-11-15-33)32-41-24-18-20-17-23(30(20,4)5)31(24,6)42-32/h20-25H,10-19,33H2,1-9H3,(H,34,39)(H,35,37)/t20?,21-,22+,23+,24-,25+,31+/m1/s1
Standard InCHIKey:	KZMNBSJVYJLPGT-OGTDHAJCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7652

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	102
0.1-0.2	1604
0.2-0.3	15073
0.3-0.4	11368
0.4-0.5	2533
0.5-0.6	205
0.6-0.7	5
0.7-0.8	0
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
Remote Similarity	0.6202	NPC241394
Remote Similarity	0.6124	NPC128303
Remote Similarity	0.6111	NPC220234
Remote Similarity	0.608	NPC134504
Remote Similarity	0.608	NPC47076
Remote Similarity	0.5906	NPC292819
Remote Similarity	0.5902	NPC275715
Remote Similarity	0.5887	NPC471098
Remote Similarity	0.5887	NPC62263
Remote Similarity	0.5887	NPC173763
Remote Similarity	0.5865	NPC67009
Remote Similarity	0.5854	NPC474593
Remote Similarity	0.5854	NPC475801
Remote Similarity	0.5846	NPC301148
Remote Similarity	0.5846	NPC124554
Remote Similarity	0.5846	NPC5864
Remote Similarity	0.5812	NPC476243
Remote Similarity	0.5812	NPC476156
Remote Similarity	0.5812	NPC476117
Remote Similarity	0.5812	NPC476137
Remote Similarity	0.5806	NPC477538
Remote Similarity	0.5806	NPC474576
Remote Similarity	0.5797	NPC296043
Remote Similarity	0.5786	NPC477237
Remote Similarity	0.5785	NPC477539
Remote Similarity	0.5763	NPC476302
Remote Similarity	0.5758	NPC124549
Remote Similarity	0.5755	NPC329216
Remote Similarity	0.5745	NPC470652
Remote Similarity	0.5745	NPC470593
Remote Similarity	0.5745	NPC470594
Remote Similarity	0.5726	NPC31756
Remote Similarity	0.5704	NPC477238
Remote Similarity	0.5682	NPC476877
Remote Similarity	0.5682	NPC198344
Remote Similarity	0.5652	NPC63191
Remote Similarity	0.5652	NPC471202
Remote Similarity	0.5649	NPC475518
Remote Similarity	0.5645	NPC322966
Remote Similarity	0.5639	NPC323720
Remote Similarity	0.5639	NPC470596
Remote Similarity	0.5635	NPC315237
Remote Similarity	0.563	NPC171734
Remote Similarity	0.563	NPC470783
Remote Similarity	0.5629	NPC477400
Remote Similarity	0.562	NPC476875
Remote Similarity	0.5615	NPC252564
Remote Similarity	0.5608	NPC313657

Drug Structure

NPD7652 OpenBabel08211712032D 47 50 0 0 1 0 0 0 0 0999 V2000 4.9488 -1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 -0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0004 5.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 7.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 4.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9634 2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 1.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 2.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0613 2.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 1.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5421 0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7547 6.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 6.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 6.9500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3834 0.7987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5421 2.3435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5628 5.4309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0004 5.7629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7763 3.7142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2571 3.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 1.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8775 6.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 5.1458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3934 4.3996 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 0.6994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 0.7987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 3.9060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 3.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -0.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 5.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3107 4.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -5.3376 0.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 4.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 7 43 1 0 0 0 0 8 43 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 22 1 0 0 0 0 15 33 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 43 1 0 0 0 0 20 30 1 0 0 0 0 21 19 1 6 0 0 0 21 27 1 0 0 0 0 21 34 1 0 0 0 0 22 26 1 1 0 0 0 22 36 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 1 0 0 0 24 31 1 1 0 0 0 24 41 1 0 0 0 0 25 14 1 1 0 0 0 25 32 1 0 0 0 0 25 35 1 0 0 0 0 26 35 2 3 0 0 0 26 37 1 0 0 0 0 27 36 1 0 0 0 0 27 38 2 0 0 0 0 28 34 2 3 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 29 40 1 0 0 0 0 31 6 1 6 0 0 0 31 42 1 0 0 0 0 32 41 1 0 0 0 0 32 42 1 0 0 0 0 33 44 1 0 0 0 0 33 45 1 0 0 0 0 37 46 1 0 0 0 0 39 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007607
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	620.41
ALogP	1.713
MLogP	3.55
XLogP	5.727
HDA	10
HBD	3
Rotatable Bonds	26
TPSA	139.2
RO5 Violation	2