NPASS drugs

Drug Information

Drug ID:	NPD7625
Drug Name:	UNBS-1450
Molecular Formula:	C31H43NO9S
Canonical SMILES:	OC[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@]14SCC(=N1)O)C
Standard InCHI:	"InChI=1S/C31H43NO9S/c1-16-11-30(32-24(34)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-33)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,16,18-23,26,33,36-37H,3-8,10-15H2,1-2H3,(H,32,34)/t16-,18+,19-,20+,21-,22-,23-,26+,27-,28-,29+,30+,31-/m1/s1"
Standard InCHIKey:	GRINEMOQBRCRRY-DJHKYUSNSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7625

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	57219
0.1-0.2	147242
0.2-0.3	6584
0.3-0.4	398
0.4-0.5	239
0.5-0.6	45
0.6-0.7	3
0.7-0.8	4
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8506	NPC85369
Intermediate Similarity	0.7065	NPC78909
Intermediate Similarity	0.7065	NPC163365
Intermediate Similarity	0.7065	NPC503800
Intermediate Similarity	0.7065	NPC555893
Remote Similarity	0.6957	NPC277058
Remote Similarity	0.6489	NPC329905
Remote Similarity	0.602	NPC161748
Remote Similarity	0.5859	NPC33934
Remote Similarity	0.5833	NPC253456
Remote Similarity	0.5833	NPC159338
Remote Similarity	0.5833	NPC171619
Remote Similarity	0.5833	NPC168338
Remote Similarity	0.5833	NPC166069
Remote Similarity	0.5833	NPC210749
Remote Similarity	0.5833	NPC276278
Remote Similarity	0.5833	NPC528390
Remote Similarity	0.5833	NPC541066
Remote Similarity	0.5833	NPC607734
Remote Similarity	0.5816	NPC91
Remote Similarity	0.5816	NPC96066
Remote Similarity	0.5758	NPC474466
Remote Similarity	0.5758	NPC500405
Remote Similarity	0.5631	NPC480905
Remote Similarity	0.5625	NPC518607
Remote Similarity	0.5567	NPC471084
Remote Similarity	0.5566	NPC476221
Remote Similarity	0.5566	NPC477709
Remote Similarity	0.5566	NPC268543
Remote Similarity	0.551	NPC281462
Remote Similarity	0.55	NPC488161
Remote Similarity	0.55	NPC16569
Remote Similarity	0.5463	NPC595766
Remote Similarity	0.5455	NPC277374
Remote Similarity	0.5429	NPC473040
Remote Similarity	0.5429	NPC270107
Remote Similarity	0.5333	NPC470094
Remote Similarity	0.5263	NPC568362
Remote Similarity	0.5243	NPC475136
Remote Similarity	0.5243	NPC499524
Remote Similarity	0.5243	NPC513235
Remote Similarity	0.5243	NPC568787
Remote Similarity	0.5149	NPC158306
Remote Similarity	0.5149	NPC305574
Remote Similarity	0.5149	NPC316905
Remote Similarity	0.5149	NPC520355
Remote Similarity	0.5111	NPC222875
Remote Similarity	0.5111	NPC48720
Remote Similarity	0.5111	NPC25177
Remote Similarity	0.5111	NPC512329
Remote Similarity	0.5111	NPC585275
Remote Similarity	0.51	NPC302087
Remote Similarity	0.5053	NPC500322

Drug Structure

NPD7625 OpenBabel08211712022D 46 53 0 0 1 0 0 0 0 0999 V2000 -3.2380 -1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 3.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 3.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 4.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 2.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0096 5.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 5.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2746 2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 2.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 -1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 4.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 -1.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 1.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -1.3895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8117 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 2.7780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0101 4.1679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6039 2.7781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6039 3.7044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8022 1.3895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2371 -2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1797 3.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2079 3.7047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8017 2.3149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4062 4.1676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8022 -1.3895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8022 -0.4632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7019 -2.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3174 0.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 -3.4207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 2.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 4.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 -2.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2761 4.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -0.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 0.9263 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 0.0748 -0.9990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 -4.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 5.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 -1.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 7 27 1 0 0 0 0 8 29 1 0 0 0 0 9 17 2 0 0 0 0 9 25 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 24 1 0 0 0 0 14 42 1 0 0 0 0 15 33 1 0 0 0 0 16 1 1 1 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 28 1 6 0 0 0 19 27 1 6 0 0 0 20 21 1 0 0 0 0 20 28 1 6 0 0 0 21 29 1 1 0 0 0 22 10 1 6 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 12 1 1 0 0 0 23 41 1 0 0 0 0 24 32 2 0 0 0 0 24 34 1 0 0 0 0 25 35 2 0 0 0 0 25 38 1 0 0 0 0 26 31 1 1 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 29 1 6 0 0 0 28 15 1 6 0 0 0 29 36 1 6 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 30 42 1 0 0 0 0 31 37 1 6 0 0 0 31 41 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 36 45 1 0 0 0 0 37 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002751
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	605.27
ALogP	-1.1556
MLogP	3.66
XLogP	1.563
HDA	10
HBD	4
Rotatable Bonds	8
TPSA	172.57
RO5 Violation	0