NPASS drugs

Drug Information

Drug ID:	NPD8489
Drug Name:	ALB-109564(a)
Molecular Formula:	C47H60N4O9S
Canonical SMILES:	COC(=O)[C@@]1(C[C@H]2CN(CCc3c1[nH]c1c3cc(cc1)SC)C[C@](C2)(O)CC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C
Standard InCHI:	"InChI=1S/C47H60N4O9S/c1-9-43(55)23-28-24-46(41(53)58-6,37-30(14-18-50(25-28)26-43)31-20-29(61-8)12-13-34(31)48-37)33-21-32-35(22-36(33)57-5)49(4)39-45(32)16-19-51-17-11-15-44(10-2,38(45)51)40(60-27(3)52)47(39,56)42(54)59-7/h11-13,15,20-22,28,38-40,48,55-56H,9-10,14,16-19,23-26H2,1-8H3/t28-,38-,39+,40+,43-,44+,45+,46-,47-/m0/s1"
Standard InCHIKey:	JICBRHIOKVTMPJ-SYWRHQDJSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8489

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	99063
0.1-0.2	111455
0.2-0.3	1133
0.3-0.4	40
0.4-0.5	5
0.5-0.6	7
0.6-0.7	13
0.7-0.8	12
0.8-0.85	0
0.85-0.9	12
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	0.8862	NPC195788
High Similarity	0.8862	NPC104381
High Similarity	0.8862	NPC324460
High Similarity	0.8862	NPC237901
High Similarity	0.8862	NPC495838
High Similarity	0.8862	NPC496093
High Similarity	0.8862	NPC538376
High Similarity	0.8862	NPC586833
High Similarity	0.8862	NPC599800
High Similarity	0.8862	NPC605092
High Similarity	0.8583	NPC485509
High Similarity	0.8583	NPC612083
Intermediate Similarity	0.7752	NPC108849
Intermediate Similarity	0.7752	NPC584860
Intermediate Similarity	0.7519	NPC157671
Intermediate Similarity	0.7424	NPC316127
Intermediate Similarity	0.7424	NPC597396
Intermediate Similarity	0.7313	NPC509295
Intermediate Similarity	0.7313	NPC608514
Intermediate Similarity	0.7239	NPC277353
Intermediate Similarity	0.7239	NPC526605
Intermediate Similarity	0.7239	NPC535914
Intermediate Similarity	0.7239	NPC600057
Intermediate Similarity	0.7239	NPC600181
Remote Similarity	0.6571	NPC481035
Remote Similarity	0.6276	NPC260909
Remote Similarity	0.6276	NPC94234
Remote Similarity	0.6276	NPC599819
Remote Similarity	0.6268	NPC302688
Remote Similarity	0.6268	NPC25232
Remote Similarity	0.6268	NPC492313
Remote Similarity	0.6268	NPC599845
Remote Similarity	0.6138	NPC270946
Remote Similarity	0.6107	NPC489610
Remote Similarity	0.6084	NPC475430
Remote Similarity	0.6084	NPC567664
Remote Similarity	0.6042	NPC129871
Remote Similarity	0.557	NPC29896
Remote Similarity	0.5497	NPC328521
Remote Similarity	0.5294	NPC481036
Remote Similarity	0.5154	NPC515686
Remote Similarity	0.5082	NPC127996
Remote Similarity	0.5082	NPC509791
Remote Similarity	0.5082	NPC543173

Drug Structure

NPD8489 OpenBabel08211713032D 64 72 0 0 1 0 0 0 0 0999 V2000 -2.3345 1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -2.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 -1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 2.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3025 4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 0.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -3.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 -4.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 3.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5601 0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -3.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 -0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 -3.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6968 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 -1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0911 2.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 -0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 -0.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 -0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 -1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 -2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -1.2359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2327 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1629 2.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 -0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 2.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 1.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -2.2648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1714 -1.1077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7674 -2.4462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5891 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 -0.0935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1167 -2.9340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3736 -1.2648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0297 0.6258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7917 -1.6335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5460 2.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -0.3004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 -1.3062 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.4225 -2.5738 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3853 -2.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 0.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 1.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1509 2.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -0.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 -2.9069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1608 3.8755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 2.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 1.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 27 1 0 0 0 0 4 49 1 0 0 0 0 5 57 1 0 0 0 0 6 58 1 0 0 0 0 7 59 1 0 0 0 0 8 61 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 29 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 17 51 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 29 2 0 0 0 0 20 31 1 0 0 0 0 21 32 2 0 0 0 0 21 33 1 0 0 0 0 22 35 2 0 0 0 0 22 36 1 0 0 0 0 23 43 1 0 0 0 0 24 28 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 43 1 0 0 0 0 26 50 1 0 0 0 0 27 52 2 0 0 0 0 27 60 1 0 0 0 0 28 23 1 6 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 37 2 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 32 45 1 0 0 0 0 33 36 2 0 0 0 0 33 46 1 0 0 0 0 34 48 1 0 0 0 0 35 49 1 0 0 0 0 36 57 1 0 0 0 0 37 46 1 0 0 0 0 37 48 1 0 0 0 0 38 44 1 6 0 0 0 38 45 1 0 0 0 0 38 51 1 0 0 0 0 39 45 1 1 0 0 0 39 47 1 0 0 0 0 39 49 1 0 0 0 0 40 44 1 6 0 0 0 40 47 1 0 0 0 0 40 60 1 0 0 0 0 41 53 2 0 0 0 0 41 58 1 0 0 0 0 42 47 1 0 0 0 0 42 54 2 0 0 0 0 42 59 1 0 0 0 0 43 9 1 6 0 0 0 43 55 1 0 0 0 0 44 10 1 1 0 0 0 45 16 1 6 0 0 0 46 41 1 6 0 0 0 47 56 1 6 0 0 0 48 62 1 0 0 0 0 55 63 1 0 0 0 0 56 64 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011063
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	856.41
ALogP	-1.2625
MLogP	5.09
XLogP	4.167
HDA	12
HBD	3
Rotatable Bonds	21
TPSA	179.4
RO5 Violation	2