NPASS drugs

Drug Information

Drug ID:	NPD7954
Drug Name:
Molecular Formula:	C35H42Cl2N4O2
Canonical SMILES:	CN(C(=NC1(CCN(CC1)CCC[C@@]1(CCCN(C1)C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)c1ccccc1)O)C
Standard InCHI:	InChI=1S/C35H42Cl2N4O2/c1-39(2)33(43)38-35(28-13-7-4-8-14-28)19-23-40(24-20-35)21-9-17-34(29-15-16-30(36)31(37)25-29)18-10-22-41(26-34)32(42)27-11-5-3-6-12-27/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3,(H,38,43)/t34-/m0/s1
Standard InCHIKey:	XWPBINGFFFZAOZ-UMSFTDKQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7954

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	212
0.1-0.2	1446
0.2-0.3	7715
0.3-0.4	14714
0.4-0.5	6166
0.5-0.6	613
0.6-0.7	23
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	0.7044	NPC316906
Remote Similarity	0.6774	NPC79698
Remote Similarity	0.6625	NPC473962
Remote Similarity	0.6562	NPC126458
Remote Similarity	0.6327	NPC167336
Remote Similarity	0.6275	NPC113099
Remote Similarity	0.6242	NPC313352
Remote Similarity	0.6242	NPC27833
Remote Similarity	0.6218	NPC320656
Remote Similarity	0.6216	NPC473418
Remote Similarity	0.6169	NPC471318
Remote Similarity	0.6129	NPC473573
Remote Similarity	0.612	NPC475248
Remote Similarity	0.612	NPC63047
Remote Similarity	0.6108	NPC300299
Remote Similarity	0.6067	NPC45033
Remote Similarity	0.6065	NPC246904
Remote Similarity	0.6037	NPC473322
Remote Similarity	0.6037	NPC111428
Remote Similarity	0.6032	NPC286994
Remote Similarity	0.6026	NPC55529
Remote Similarity	0.6022	NPC73644
Remote Similarity	0.6	NPC83214
Remote Similarity	0.6	NPC469560
Remote Similarity	0.5964	NPC255447
Remote Similarity	0.5944	NPC84317
Remote Similarity	0.5928	NPC207428
Remote Similarity	0.5912	NPC220698
Remote Similarity	0.5912	NPC470546
Remote Similarity	0.5886	NPC239357
Remote Similarity	0.5882	NPC325599
Remote Similarity	0.5879	NPC154478
Remote Similarity	0.587	NPC113056
Remote Similarity	0.587	NPC138293
Remote Similarity	0.5866	NPC117032
Remote Similarity	0.586	NPC33742
Remote Similarity	0.5851	NPC242269
Remote Similarity	0.5849	NPC470545
Remote Similarity	0.5848	NPC132636
Remote Similarity	0.5833	NPC32858
Remote Similarity	0.5833	NPC194857
Remote Similarity	0.5824	NPC104345
Remote Similarity	0.5822	NPC256452
Remote Similarity	0.581	NPC66936
Remote Similarity	0.5802	NPC314192
Remote Similarity	0.5798	NPC355
Remote Similarity	0.5796	NPC35850
Remote Similarity	0.5796	NPC276949
Remote Similarity	0.5795	NPC313850
Remote Similarity	0.5793	NPC285394
Remote Similarity	0.5792	NPC106118
Remote Similarity	0.5789	NPC471123
Remote Similarity	0.5786	NPC470544
Remote Similarity	0.578	NPC207554
Remote Similarity	0.5776	NPC226143
Remote Similarity	0.5763	NPC324445
Remote Similarity	0.5762	NPC471310
Remote Similarity	0.5746	NPC295021
Remote Similarity	0.5741	NPC200964
Remote Similarity	0.5738	NPC477887
Remote Similarity	0.5721	NPC472539
Remote Similarity	0.5721	NPC470787
Remote Similarity	0.5721	NPC472540
Remote Similarity	0.5714	NPC200589
Remote Similarity	0.5707	NPC475427
Remote Similarity	0.5707	NPC471195
Remote Similarity	0.5707	NPC471617
Remote Similarity	0.5707	NPC471196
Remote Similarity	0.5706	NPC313663
Remote Similarity	0.5693	NPC472541
Remote Similarity	0.5693	NPC472542
Remote Similarity	0.5693	NPC471199
Remote Similarity	0.5673	NPC266425
Remote Similarity	0.5664	NPC17497
Remote Similarity	0.5664	NPC305602
Remote Similarity	0.5663	NPC101719
Remote Similarity	0.5661	NPC116961
Remote Similarity	0.5657	NPC2823
Remote Similarity	0.5657	NPC161069
Remote Similarity	0.5655	NPC150863
Remote Similarity	0.5648	NPC474041
Remote Similarity	0.5645	NPC469741
Remote Similarity	0.5635	NPC17273
Remote Similarity	0.5635	NPC135601
Remote Similarity	0.5635	NPC141612
Remote Similarity	0.5629	NPC136453
Remote Similarity	0.5629	NPC119326
Remote Similarity	0.5622	NPC276085
Remote Similarity	0.5616	NPC470926
Remote Similarity	0.5612	NPC21429
Remote Similarity	0.561	NPC71684
Remote Similarity	0.561	NPC257490
Remote Similarity	0.5602	NPC222466
Remote Similarity	0.5602	NPC22746
Remote Similarity	0.56	NPC315051
Remote Similarity	0.56	NPC130251

Drug Structure

NPD7954 OpenBabel08211712032D 44 48 0 0 1 0 0 0 0 0999 V2000 -8.4969 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4969 -1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3489 1.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -3.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 -2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 0.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 0.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4097 -3.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 -3.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -1.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1228 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7230 -0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 0.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 -1.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7557 -2.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -3.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 -1.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 0.6088 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 1.4131 -1.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9969 -0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 -2.3656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4969 -1.7278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6628 1.6002 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 0.3827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4969 -1.7278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9969 -0.8618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -3.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 -2.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -0.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4969 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9969 0.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 39 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 11 27 2 0 0 0 0 12 27 1 0 0 0 0 13 28 2 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 40 1 0 0 0 0 24 40 1 0 0 0 0 25 29 2 0 0 0 0 25 31 1 0 0 0 0 26 34 1 0 0 0 0 26 41 1 0 0 0 0 27 32 1 0 0 0 0 28 35 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 41 1 0 0 0 0 32 42 2 0 0 0 0 33 38 2 3 0 0 0 33 39 1 0 0 0 0 33 43 1 0 0 0 0 34 17 1 1 0 0 0 35 38 1 0 0 0 0 43 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002452
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9938990
ChEBI
CAS Number

Drug Properties

Molecular Weight	620.27
ALogP	-0.6268
MLogP	4.43
XLogP	9.931
HDA	6
HBD	1
Rotatable Bonds	15
TPSA	59.38
RO5 Violation	1