NPASS drugs

Drug Information

Drug ID:	NPD7952
Drug Name:
Molecular Formula:	C35H41N5O5
Canonical SMILES:	CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C)O
Standard InCHI:	"InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)"
Standard InCHIKey:	DEQITUUQPICUMR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7952

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	113769
0.1-0.2	94214
0.2-0.3	3581
0.3-0.4	113
0.4-0.5	43
0.5-0.6	10
0.6-0.7	7
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7358	NPC56109
Intermediate Similarity	0.7358	NPC306412
Intermediate Similarity	0.7358	NPC203217
Remote Similarity	0.6786	NPC557604
Remote Similarity	0.6577	NPC273359
Remote Similarity	0.6577	NPC191382
Remote Similarity	0.6126	NPC155444
Remote Similarity	0.6126	NPC224542
Remote Similarity	0.6126	NPC137993
Remote Similarity	0.6036	NPC527902
Remote Similarity	0.5862	NPC230554
Remote Similarity	0.5431	NPC58642
Remote Similarity	0.5431	NPC49336
Remote Similarity	0.5431	NPC249875
Remote Similarity	0.5378	NPC320236
Remote Similarity	0.5378	NPC571033
Remote Similarity	0.5378	NPC609531
Remote Similarity	0.5333	NPC510017
Remote Similarity	0.5333	NPC511922
Remote Similarity	0.5207	NPC534269

Drug Structure

NPD7952 OpenBabel08211712032D 48 55 0 0 1 0 0 0 0 0999 V2000 -2.0562 -0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 5.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 5.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 4.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6069 -0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 4.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 3.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7913 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4223 -0.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0192 3.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 0.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7912 2.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4225 2.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 3.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 1.1195 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.7914 0.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9758 1.1197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.4225 0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9757 2.0615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2756 2.1975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7883 0.2830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.6068 1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 0.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 1.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 1.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 0.6237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8312 0.5396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -8.2380 1.1198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 1.1193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 2.5323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 0.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5748 1.4968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 -0.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 2.6415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 2.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4547 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1908 0.8645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 -0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0995 -1.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 24 1 0 0 0 0 12 26 2 0 0 0 0 13 29 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 34 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 36 1 0 0 0 0 27 38 1 0 0 0 0 28 32 1 0 0 0 0 28 40 1 0 0 0 0 29 35 1 0 0 0 0 29 39 1 0 0 0 0 31 37 2 3 0 0 0 31 41 1 0 0 0 0 32 39 1 0 0 0 0 32 42 2 0 0 0 0 33 34 1 0 0 0 0 33 40 1 0 0 0 0 33 43 2 0 0 0 0 34 37 1 0 0 0 0 34 45 1 0 0 0 0 35 40 1 0 0 0 0 35 44 1 0 0 0 0 35 45 1 0 0 0 0 36 46 1 0 0 0 0 41 47 1 0 0 0 0 44 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016596
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3065
ChEBI
CAS Number

Drug Properties

Molecular Weight	611.31
ALogP	-1.9625
MLogP	4.21
XLogP	4.983
HDA	10
HBD	3
Rotatable Bonds	10
TPSA	121.7
RO5 Violation	0